argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 89541 ######################## # # NWChemJobId: 5baa8ffc49db98c4580942fc # # NWChem Input Generation (tnt_submit5) - The current time is Tue Sep 25 12:43:50 2018 # - adding tag homolumoresubmitjob:36376:homolumoresubmitjob osmiles:Oc1ccc(cc1)O:osmiles to input deck. # # - pubchem_synonyms = ['hydroquinone', '1,4-benzenediol', 'Benzene-1,4-diol', '123-31-9', 'Quinol', '1,4-Dihydroxybenzene', 'p-Benzenediol', 'p-Hydroquinone', 'p-Hydroxyphenol', '4-Hydroxyphenol', 'Benzoquinol', 'Eldoquin', 'p-Dihydroxybenzene', 'hydroq # # - queue_number = 89541 # - mformula = C6H6O2 # - name = /srv/arrows/Projects/Work/homolumo-36376.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = Oc1ccc(cc1)O # - csmiles = Oc1ccc(cc1)O # - InChI = InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H # - InChIKey = QIGBRXMKCJKVMJ-UHFFFAOYSA-N # - pubchem_cid = 785 # - pubchem_smiles = C1=CC(=CC=C1O)O # - pubchem_iupac = benzene-1,4-diol # - pubchem_synonym0 = hydroquinone # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # H # # __ # _/ # _/ # O # # # # # | # | # | # | # | # H __ H # _/ \_ # __ __/ \__ __ # \__ __/ __ \__ __/ # \__ _/ ___/ \_ __/ # \_/ __/ \__/ # | _/ | # | | # | | | # | | | # | | | # | | | # | | | # | | | # | | | # | __ | # |_ \___ _ # __/ \_ \__ _/ \__ # __/ \__ \_ __/ \__ # __/ \__ __/ \__ # \_ _/ # H \__/ H # | # | # | # | # | # | # # # # O # _ # _/ # __/ # # H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:Shirky " #vtag= homolumoresubmitjob:36376:homolumoresubmitjob osmiles:Oc1ccc(cc1)O:osmiles echo start dft-b3lyp-C6H6O2-89541 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz O -2.748654 -0.112996 0.314594 C -1.386055 -0.027885 0.155927 C -0.710550 1.182493 0.060894 C 0.673285 1.201542 -0.099407 C 1.385236 0.010253 -0.165120 C 0.706202 -1.202056 -0.069650 C -0.670509 -1.221001 0.089827 O 2.749824 -0.037334 -0.322434 H -3.126427 0.770179 0.346127 H -1.256179 2.116871 0.110574 H 1.190246 2.150543 -0.172824 H 1.267778 -2.123727 -0.121967 H -1.203940 -2.157735 0.164352 H 3.100630 0.855844 -0.375647 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) O library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-C6H6O2-89541.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 29 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-C6H6O2-89541.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 30 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 89541 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow16 program = /home/bylaska/bin/nwchem date = Tue Sep 25 12:52:03 2018 compiled = Fri_Dec_08_22:39:25_2017 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-C6H6O2-89541. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C6H6O2-89541.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:Shirky ----------------------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -2.74808714 -0.11419274 0.31937467 2 C 6.0000 -1.38548814 -0.02908174 0.16070767 3 C 6.0000 -0.70998314 1.18129626 0.06567467 4 C 6.0000 0.67385186 1.20034526 -0.09462633 5 C 6.0000 1.38580286 0.00905626 -0.16033933 6 C 6.0000 0.70676886 -1.20325274 -0.06486933 7 C 6.0000 -0.66994214 -1.22219774 0.09460767 8 O 8.0000 2.75039086 -0.03853074 -0.31765333 9 H 1.0000 -3.12586014 0.76898226 0.35090767 10 H 1.0000 -1.25561214 2.11567426 0.11535467 11 H 1.0000 1.19081286 2.14934626 -0.16804333 12 H 1.0000 1.26834486 -2.12492374 -0.11718633 13 H 1.0000 -1.20337314 -2.15893174 0.16913267 14 H 1.0000 3.10119686 0.85464726 -0.37086633 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 344.9001013161 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 -0.0000000000 XYZ format geometry ------------------- 14 geometry O -2.74808714 -0.11419274 0.31937467 C -1.38548814 -0.02908174 0.16070767 C -0.70998314 1.18129626 0.06567467 C 0.67385186 1.20034526 -0.09462633 C 1.38580286 0.00905626 -0.16033933 C 0.70676886 -1.20325274 -0.06486933 C -0.66994214 -1.22219774 0.09460767 O 2.75039086 -0.03853074 -0.31765333 H -3.12586014 0.76898226 0.35090767 H -1.25561214 2.11567426 0.11535467 H 1.19081286 2.14934626 -0.16804333 H 1.26834486 -2.12492374 -0.11718633 H -1.20337314 -2.15893174 0.16913267 H 3.10119686 0.85464726 -0.37086633 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 O | 2.59732 | 1.37444 3 C | 2 C | 2.62553 | 1.38937 4 C | 3 C | 2.63280 | 1.39322 5 C | 4 C | 2.62554 | 1.38937 6 C | 5 C | 2.63201 | 1.39280 7 C | 2 C | 2.63202 | 1.39280 7 C | 6 C | 2.61925 | 1.38605 8 O | 5 C | 2.59733 | 1.37445 9 H | 1 O | 1.81621 | 0.96110 10 H | 3 C | 2.04688 | 1.08316 11 H | 4 C | 2.04688 | 1.08316 12 H | 6 C | 2.04194 | 1.08055 13 H | 7 C | 2.04193 | 1.08054 14 H | 8 O | 1.81617 | 0.96107 ------------------------------------------------------------------------------ number of included internuclear distances: 14 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 O | 9 H | 109.67 1 O | 2 C | 3 C | 122.95 1 O | 2 C | 7 C | 117.50 3 C | 2 C | 7 C | 119.55 2 C | 3 C | 4 C | 120.18 2 C | 3 C | 10 H | 120.23 4 C | 3 C | 10 H | 119.59 3 C | 4 C | 5 C | 120.18 3 C | 4 C | 11 H | 119.59 5 C | 4 C | 11 H | 120.23 4 C | 5 C | 6 C | 119.55 4 C | 5 C | 8 O | 122.95 6 C | 5 C | 8 O | 117.50 5 C | 6 C | 7 C | 120.27 5 C | 6 C | 12 H | 119.06 7 C | 6 C | 12 H | 120.67 2 C | 7 C | 6 C | 120.27 2 C | 7 C | 13 H | 119.06 6 C | 7 C | 13 H | 120.67 5 C | 8 O | 14 H | 109.67 ------------------------------------------------------------------------------ number of included internuclear angles: 20 ============================================================================== Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p O 6-311++G(2d,2p) 11 29 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 8.000 1.576 2 6.000 1.635 3 6.000 1.635 4 6.000 1.635 5 6.000 1.635 6 6.000 1.635 7 6.000 1.635 8 8.000 1.576 9 1.000 1.172 10 1.000 1.172 11 1.000 1.172 12 1.000 1.172 13 1.000 1.172 14 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -5.19313168 -0.21579299 0.60353062 1.576 2 -2.61819294 -0.05495652 0.30369347 1.635 3 -1.34167359 2.23232624 0.12410714 1.635 4 1.27339538 2.26832363 -0.17881783 1.635 5 2.61878768 0.01711385 -0.30299739 1.635 6 1.33559949 -2.27381798 -0.12258525 1.635 7 -1.26600707 -2.30961884 0.17878258 1.635 8 5.19748509 -0.07281254 -0.60027775 1.576 9 -5.90701914 1.45316576 0.66311935 1.172 10 -2.37276289 3.99804463 0.21798872 1.172 11 2.25031001 4.06167548 -0.31755584 1.172 12 2.39682425 -4.01552362 -0.22145005 1.172 13 -2.27404549 -4.07978942 0.31961441 1.172 14 5.86041231 1.61504914 -0.70083574 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 74, 0 ) 0 2 ( 32, 0 ) 0 3 ( 44, 0 ) 0 4 ( 47, 0 ) 0 5 ( 33, 0 ) 0 6 ( 44, 0 ) 0 7 ( 45, 0 ) 0 8 ( 75, 0 ) 0 9 ( 65, 0 ) 0 10 ( 69, 0 ) 0 11 ( 70, 0 ) 0 12 ( 68, 0 ) 0 13 ( 69, 0 ) 0 14 ( 65, 0 ) 0 number of -cosmo- surface points = 800 molecular surface = 134.051 angstrom**2 molecular volume = 65.011 angstrom**3 G(cav/disp) = 1.530 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 14 No. of electrons : 58 Alpha electrons : 29 Beta electrons : 29 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 292 number of shells: 124 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 17.0 434 Grid pruning is: on Number of quadrature shells: 662 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 2 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 8.42654E-07 Largest S eigenvalue : 5.76487E-06 !! The overlap matrix has 2 vectors deemed linearly dependent with eigenvalues: 8.43D-07 5.76D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -378.56918766 Non-variational initial energy ------------------------------ Total energy = -383.734599 1-e energy = -1196.514207 2-e energy = 467.879507 HOMO = -0.239424 LUMO = -0.020656 Time after variat. SCF: 17.2 Time prior to 1st pass: 17.2 Grid integrated density: 57.998348341622 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.08 62083726 Stack Space remaining (MW): 62.26 62257324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -382.5565063338 -7.27D+02 6.55D+01 1.92D+00 35.0 Grid integrated density: 58.000548310465 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -380.5977319240 1.96D+00 6.55D+01 7.16D+00 58.5 d= 0,ls=0.0,diis 3 -382.7852608158 -2.19D+00 4.91D-02 2.88D-01 76.2 d= 0,ls=0.0,diis 4 -382.7995611068 -1.43D-02 5.66D-03 1.85D-01 93.9 d= 0,ls=0.0,diis 5 -382.8204128828 -2.09D-02 8.39D-04 1.56D-02 111.2 Resetting Diis d= 0,ls=0.0,diis 6 -382.8219963913 -1.58D-03 2.75D-04 2.17D-03 128.7 d= 0,ls=0.0,diis 7 -382.8222754032 -2.79D-04 9.75D-05 1.94D-04 146.4 d= 0,ls=0.0,diis 8 -382.8222282910 4.71D-05 5.28D-05 5.55D-04 164.0 d= 0,ls=0.0,diis 9 -382.8222980522 -6.98D-05 7.45D-06 9.11D-06 181.6 d= 0,ls=0.0,diis 10 -382.8222991408 -1.09D-06 1.87D-06 3.89D-07 198.9 d= 0,ls=0.0,diis 11 -382.8222991870 -4.61D-08 4.03D-07 5.74D-09 216.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.08 62080494 Stack Space remaining (MW): 62.26 62257324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -382.8419560629 -1.97D-02 2.24D-03 1.42D-02 238.0 d= 0,ls=0.0,diis 2 -382.8454973509 -3.54D-03 3.46D-04 5.18D-03 260.0 d= 0,ls=0.0,diis 3 -382.8458607497 -3.63D-04 1.47D-04 2.15D-03 281.5 d= 0,ls=0.0,diis 4 -382.8460539147 -1.93D-04 5.04D-05 1.75D-04 303.1 d= 0,ls=0.0,diis 5 -382.8460713852 -1.75D-05 1.06D-05 1.19D-05 324.5 d= 0,ls=0.0,diis 6 -382.8460727333 -1.35D-06 2.59D-06 7.42D-07 346.2 d= 0,ls=0.0,diis 7 -382.8460728025 -6.92D-08 8.60D-07 2.22D-07 367.6 Total DFT energy = -382.846072802529 One electron energy = -1204.053060651444 Coulomb energy = 527.906802260649 Exchange-Corr. energy = -52.057378876661 Nuclear repulsion energy = 344.900101316092 COSMO energy = 0.457463148835 Numeric. integr. density = 58.000005740535 Total iterative time = 350.4s COSMO solvation results ----------------------- gas phase energy = -382.822299186958 sol phase energy = -382.846072802529 (electrostatic) solvation energy = 0.023773615571 ( 14.92 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.916479D+01 MO Center= -2.7D+00, -1.1D-01, 3.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552560 1 O s 2 0.463116 1 O s 10 0.038469 1 O s 43 0.038530 2 C s Vector 2 Occ=2.000000D+00 E=-1.916474D+01 MO Center= 2.7D+00, -3.8D-02, -3.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.552559 8 O s 205 0.463117 8 O s 130 0.038835 5 C s 213 0.038379 8 O s Vector 3 Occ=2.000000D+00 E=-1.024142D+01 MO Center= -6.0D-01, -1.8D-02, 7.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.478822 2 C s 31 0.383401 2 C s 117 -0.300456 5 C s 118 -0.240492 5 C s 39 0.045875 2 C s 35 0.033261 2 C s 122 -0.025220 5 C s Vector 4 Occ=2.000000D+00 E=-1.024140D+01 MO Center= 6.0D-01, -1.7D-03, -7.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.478798 5 C s 118 0.383564 5 C s 30 0.300417 2 C s 31 0.240751 2 C s 126 0.062028 5 C s 39 0.046724 2 C s 188 0.029216 7 C s 159 0.028393 6 C s Vector 5 Occ=2.000000D+00 E=-1.018458D+01 MO Center= -4.8D-02, 1.2D+00, -1.1D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.408224 3 C s 88 0.390664 4 C s 60 0.327094 3 C s 89 0.313032 4 C s 68 0.032677 3 C s 97 0.031532 4 C s 64 0.028182 3 C s 43 0.027778 2 C s 130 0.027356 5 C s 93 0.026948 4 C s Vector 6 Occ=2.000000D+00 E=-1.018401D+01 MO Center= 1.2D-02, 1.2D+00, -1.8D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 -0.408346 4 C s 59 0.390794 3 C s 89 -0.327034 4 C s 60 0.312970 3 C s 184 -0.031043 7 C s 155 0.030814 6 C s 188 0.030055 7 C s 159 -0.029297 6 C s 93 -0.028671 4 C s 64 0.027458 3 C s Vector 7 Occ=2.000000D+00 E=-1.018302D+01 MO Center= 2.7D-02, -1.2D+00, 1.4D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.402126 6 C s 175 0.396927 7 C s 147 0.322206 6 C s 176 0.318043 7 C s 43 0.035570 2 C s 130 0.035625 5 C s 155 0.032750 6 C s 184 0.032389 7 C s 151 0.027568 6 C s 180 0.027202 7 C s Vector 8 Occ=2.000000D+00 E=-1.018242D+01 MO Center= 9.5D-03, -1.2D+00, 1.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 -0.402256 7 C s 146 0.397060 6 C s 176 -0.322142 7 C s 147 0.317978 6 C s 68 0.029231 3 C s 97 -0.029311 4 C s 184 -0.028745 7 C s 155 0.028321 6 C s 180 -0.028052 7 C s 101 0.027738 4 C s Vector 9 Occ=2.000000D+00 E=-1.068468D+00 MO Center= -1.2D-01, 5.7D-02, 1.3D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.367535 1 O s 209 0.350286 8 O s 10 0.254825 1 O s 213 0.242239 8 O s 2 -0.124781 1 O s 205 -0.118899 8 O s 35 0.106794 2 C s 122 0.102600 5 C s 39 0.081377 2 C s 1 -0.080884 1 O s Vector 10 Occ=2.000000D+00 E=-1.067411D+00 MO Center= 1.2D-01, 6.1D-02, -1.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 -0.369014 8 O s 6 0.351812 1 O s 213 -0.268290 8 O s 10 0.256388 1 O s 205 0.125777 8 O s 2 -0.119939 1 O s 126 -0.109696 5 C s 39 0.105911 2 C s 155 0.097010 6 C s 184 -0.095738 7 C s Vector 11 Occ=2.000000D+00 E=-8.625705D-01 MO Center= 1.6D-04, -1.9D-02, 2.9D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.208796 6 C s 180 0.208779 7 C s 64 0.201953 3 C s 93 0.201887 4 C s 35 0.186551 2 C s 122 0.186510 5 C s 6 -0.100516 1 O s 209 -0.100500 8 O s 10 -0.086819 1 O s 213 -0.086784 8 O s Vector 12 Occ=2.000000D+00 E=-7.632859D-01 MO Center= -7.1D-04, 4.0D-02, -4.6D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.254141 3 C s 93 0.253862 4 C s 151 -0.244648 6 C s 180 -0.244481 7 C s 68 0.107984 3 C s 97 0.107945 4 C s 155 -0.099619 6 C s 184 -0.099443 7 C s 60 -0.095305 3 C s 89 -0.095223 4 C s Vector 13 Occ=2.000000D+00 E=-7.454085D-01 MO Center= 6.4D-04, -4.8D-02, 6.3D-04, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.280464 2 C s 122 -0.280458 5 C s 151 -0.144121 6 C s 180 0.144356 7 C s 64 0.127188 3 C s 93 -0.127550 4 C s 6 -0.121821 1 O s 209 0.121829 8 O s 31 -0.098799 2 C s 118 0.098802 5 C s Vector 14 Occ=2.000000D+00 E=-6.393315D-01 MO Center= -4.0D-03, 2.4D-01, -2.9D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.212134 3 C s 93 -0.212282 4 C s 151 0.165735 6 C s 180 -0.165651 7 C s 37 0.145440 2 C py 124 -0.144567 5 C py 68 0.141503 3 C s 97 -0.141346 4 C s 33 0.103110 2 C py 120 -0.102493 5 C py Vector 15 Occ=2.000000D+00 E=-6.269354D-01 MO Center= 2.5D-03, -1.6D-01, 1.9D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.204320 2 C s 122 0.204277 5 C s 159 -0.154541 6 C s 188 -0.154688 7 C s 7 0.153443 1 O px 210 -0.150796 8 O px 151 -0.114736 6 C s 180 -0.114918 7 C s 11 0.110115 1 O px 214 -0.108548 8 O px Vector 16 Occ=2.000000D+00 E=-5.596766D-01 MO Center= -4.9D-03, 2.5D-01, -2.9D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.172436 6 C s 188 0.172607 7 C s 66 -0.133080 3 C py 95 -0.131828 4 C py 72 -0.117339 3 C s 101 -0.117290 4 C s 123 -0.106473 5 C px 36 0.105221 2 C px 132 0.099767 5 C py 45 0.098210 2 C py Vector 17 Occ=2.000000D+00 E=-5.440756D-01 MO Center= 5.3D-03, -2.8D-01, 3.3D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.191545 1 O px 210 0.188415 8 O px 151 0.167936 6 C s 180 -0.168006 7 C s 43 -0.140715 2 C s 130 0.141352 5 C s 11 0.138435 1 O px 102 -0.137928 4 C px 73 -0.137207 3 C px 214 0.136341 8 O px Vector 18 Occ=2.000000D+00 E=-5.039744D-01 MO Center= -2.2D-03, 1.4D-01, -1.7D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.204797 3 C s 101 0.204862 4 C s 65 0.165598 3 C px 94 -0.166391 4 C px 124 -0.137997 5 C py 37 -0.136344 2 C py 43 -0.126150 2 C s 130 -0.126110 5 C s 61 0.118016 3 C px 90 -0.118449 4 C px Vector 19 Occ=2.000000D+00 E=-4.542837D-01 MO Center= -6.4D-03, 4.0D-01, -4.9D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.156464 2 C s 122 -0.156489 5 C s 95 0.137959 4 C py 66 -0.137144 3 C py 244 -0.120901 10 H s 254 0.120537 11 H s 64 -0.118439 3 C s 93 0.118688 4 C s 70 -0.112607 3 C py 99 0.112950 4 C py Vector 20 Occ=2.000000D+00 E=-4.336327D-01 MO Center= -3.3D-03, 2.1D-01, -2.6D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.153041 4 C py 66 0.149919 3 C py 182 0.147595 7 C py 153 0.145790 6 C py 244 0.122102 10 H s 254 0.122278 11 H s 91 0.108095 4 C py 62 0.105932 3 C py 65 -0.104096 3 C px 178 0.103923 7 C py Vector 21 Occ=2.000000D+00 E=-4.319033D-01 MO Center= -2.1D-03, -2.8D-02, 6.5D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.180251 1 O pz 212 0.179919 8 O pz 13 0.160316 1 O pz 216 0.160029 8 O pz 38 0.157567 2 C pz 125 0.157378 5 C pz 5 0.123343 1 O pz 208 0.123114 8 O pz 34 0.101970 2 C pz 121 0.101840 5 C pz Vector 22 Occ=2.000000D+00 E=-4.212191D-01 MO Center= 3.3D-03, -3.7D-01, 4.6D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.199235 1 O py 211 -0.195144 8 O py 10 -0.161638 1 O s 12 0.160968 1 O py 213 0.161302 8 O s 215 -0.157458 8 O py 4 0.139748 1 O py 210 0.139783 8 O px 207 -0.136904 8 O py 7 0.133667 1 O px Vector 23 Occ=2.000000D+00 E=-4.202658D-01 MO Center= 1.4D-02, -8.6D-01, 1.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.247193 6 C px 181 -0.247114 7 C px 148 0.175757 6 C px 177 -0.175743 7 C px 156 0.119121 6 C px 185 -0.118948 7 C px 72 -0.106550 3 C s 101 -0.106385 4 C s 159 0.106102 6 C s 188 0.106350 7 C s Vector 24 Occ=2.000000D+00 E=-4.054838D-01 MO Center= 2.7D-03, -4.0D-02, 3.0D-04, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.247638 1 O pz 212 -0.247792 8 O pz 13 0.224869 1 O pz 216 -0.225022 8 O pz 5 0.169916 1 O pz 208 -0.170021 8 O pz 38 0.142158 2 C pz 125 -0.142392 5 C pz 34 0.093825 2 C pz 121 -0.093972 5 C pz Vector 25 Occ=2.000000D+00 E=-3.793416D-01 MO Center= -2.6D-03, 2.9D-01, -3.7D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.210188 6 C s 188 0.210207 7 C s 8 0.189128 1 O py 211 0.185570 8 O py 65 0.177037 3 C px 94 -0.177844 4 C px 12 0.158675 1 O py 215 0.155586 8 O py 72 -0.152273 3 C s 101 -0.152153 4 C s Vector 26 Occ=2.000000D+00 E=-3.506058D-01 MO Center= 7.6D-04, -2.4D-02, 2.1D-04, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.171895 2 C py 124 -0.171421 5 C py 41 0.146092 2 C py 66 -0.146344 3 C py 95 0.146105 4 C py 128 -0.146036 5 C py 153 0.142687 6 C py 182 -0.142394 7 C py 33 0.122067 2 C py 120 -0.121776 5 C py Vector 27 Occ=2.000000D+00 E=-3.265070D-01 MO Center= 4.5D-04, -2.0D-02, 2.6D-04, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.232893 1 O pz 212 0.232925 8 O pz 13 0.219321 1 O pz 216 0.219353 8 O pz 5 0.159999 1 O pz 208 0.160021 8 O pz 67 -0.126775 3 C pz 96 -0.126728 4 C pz 154 -0.123673 6 C pz 183 -0.123707 7 C pz Vector 28 Occ=2.000000D+00 E=-2.710317D-01 MO Center= 3.7D-04, -2.8D-02, 4.9D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 -0.200678 6 C pz 183 -0.200682 7 C pz 67 0.197785 3 C pz 96 0.197747 4 C pz 158 -0.172189 6 C pz 187 -0.172221 7 C pz 71 0.169766 3 C pz 100 0.169738 4 C pz 150 -0.132770 6 C pz 179 -0.132772 7 C pz Vector 29 Occ=2.000000D+00 E=-2.216612D-01 MO Center= 3.2D-04, -5.8D-03, 1.1D-04, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.195231 2 C pz 125 0.195219 5 C pz 42 -0.190894 2 C pz 129 0.190872 5 C pz 13 0.186373 1 O pz 216 -0.186396 8 O pz 9 0.183345 1 O pz 212 -0.183375 8 O pz 34 -0.128235 2 C pz 121 0.128228 5 C pz Vector 30 Occ=0.000000D+00 E=-2.751616D-02 MO Center= 3.6D-04, -2.1D-02, 5.1D-04, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.447120 6 C pz 191 -0.447077 7 C pz 75 0.437926 3 C pz 104 -0.437839 4 C pz 158 0.313131 6 C pz 187 -0.313074 7 C pz 71 0.307454 3 C pz 100 -0.307426 4 C pz 154 0.203752 6 C pz 183 -0.203702 7 C pz Vector 31 Occ=0.000000D+00 E=-5.828504D-03 MO Center= -1.2D-02, 6.5D-01, -8.3D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.107619 2 C s 130 7.103634 5 C s 72 -3.052380 3 C s 101 -3.055958 4 C s 131 -2.104804 5 C px 44 2.086739 2 C px 103 1.699664 4 C py 74 1.686438 3 C py 246 -1.618872 10 H s 256 -1.617028 11 H s Vector 32 Occ=0.000000D+00 E= 2.230526D-04 MO Center= -9.6D-05, 1.6D-03, 4.0D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.530447 2 C pz 133 0.530117 5 C pz 42 0.453419 2 C pz 129 0.453390 5 C pz 75 -0.319752 3 C pz 104 -0.319413 4 C pz 162 -0.312719 6 C pz 191 -0.312043 7 C pz 38 0.260942 2 C pz 125 0.260925 5 C pz Vector 33 Occ=0.000000D+00 E= 1.698191D-03 MO Center= -5.5D-03, 6.4D-01, -8.3D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 1.908668 6 C py 190 -1.894070 7 C py 266 1.762553 12 H s 276 -1.760230 13 H s 159 -1.600995 6 C s 188 1.592149 7 C s 236 -1.130791 9 H s 286 1.132900 14 H s 43 0.876416 2 C s 130 -0.874574 5 C s Vector 34 Occ=0.000000D+00 E= 1.164541D-02 MO Center= 1.8D-02, -1.2D+00, 1.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 266 2.913360 12 H s 276 2.915371 13 H s 72 2.804200 3 C s 101 2.800565 4 C s 43 -2.353869 2 C s 130 -2.354948 5 C s 246 -1.780790 10 H s 256 -1.780326 11 H s 190 1.771305 7 C py 161 1.723766 6 C py Vector 35 Occ=0.000000D+00 E= 2.550990D-02 MO Center= -2.2D-02, 1.5D+00, -1.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.700659 6 C s 188 6.700968 7 C s 72 -6.028241 3 C s 101 -6.033689 4 C s 132 4.238469 5 C py 45 4.193587 2 C py 43 -2.715592 2 C s 130 -2.719799 5 C s 246 2.547874 10 H s 256 2.552051 11 H s Vector 36 Occ=0.000000D+00 E= 3.669574D-02 MO Center= 1.6D-02, -1.0D+00, 1.2D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 6.370993 6 C px 189 6.289032 7 C px 73 -5.539171 3 C px 102 -5.474466 4 C px 266 -5.481540 12 H s 276 5.480626 13 H s 45 -5.240587 2 C py 132 5.240216 5 C py 246 -4.216597 10 H s 256 4.217501 11 H s Vector 37 Occ=0.000000D+00 E= 4.818969D-02 MO Center= -1.3D-03, 1.1D-01, -6.7D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.396394 6 C s 188 12.394196 7 C s 43 -10.623327 2 C s 130 -10.629023 5 C s 44 -5.283349 2 C px 131 5.161171 5 C px 132 4.152035 5 C py 45 4.012903 2 C py 161 2.725080 6 C py 190 2.714274 7 C py Vector 38 Occ=0.000000D+00 E= 5.808375D-02 MO Center= -1.0D-03, 2.4D-02, -8.5D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.414336 2 C pz 133 0.416086 5 C pz 71 -0.192872 3 C pz 100 -0.192797 4 C pz 158 -0.186578 6 C pz 187 -0.186508 7 C pz 75 0.167819 3 C pz 104 0.166577 4 C pz 162 0.152008 6 C pz 191 0.152141 7 C pz Vector 39 Occ=0.000000D+00 E= 6.477662D-02 MO Center= -1.9D-02, 1.2D+00, -1.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 6.934584 10 H s 256 -6.932857 11 H s 74 -5.358636 3 C py 103 5.352352 4 C py 43 -4.187735 2 C s 130 4.185263 5 C s 72 -3.769262 3 C s 101 3.763809 4 C s 159 2.413087 6 C s 188 -2.403551 7 C s Vector 40 Occ=0.000000D+00 E= 8.029183D-02 MO Center= 3.7D-04, 1.6D-02, 1.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.734546 3 C pz 104 -0.731639 4 C pz 162 -0.683726 6 C pz 191 0.679994 7 C pz 46 0.447364 2 C pz 133 -0.445662 5 C pz 42 -0.336885 2 C pz 129 0.336875 5 C pz 38 -0.105792 2 C pz 125 0.105767 5 C pz Vector 41 Occ=0.000000D+00 E= 8.381692D-02 MO Center= 6.5D-04, -5.5D-02, 1.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 -0.716843 6 C pz 191 -0.719505 7 C pz 75 0.710516 3 C pz 104 0.711898 4 C pz 158 0.202079 6 C pz 187 0.201992 7 C pz 71 -0.198241 3 C pz 100 -0.198120 4 C pz 102 0.086222 4 C px 189 -0.086478 7 C px Vector 42 Occ=0.000000D+00 E= 8.911672D-02 MO Center= 3.7D-03, -3.4D-01, 4.3D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.426089 2 C s 130 20.403124 5 C s 72 -13.577032 3 C s 101 -13.555462 4 C s 131 -7.254899 5 C px 44 7.092947 2 C px 103 4.752516 4 C py 74 4.718375 3 C py 45 4.579214 2 C py 132 4.397990 5 C py Vector 43 Occ=0.000000D+00 E= 9.318803D-02 MO Center= -9.1D-03, 3.2D-01, -5.2D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -5.960392 5 C s 43 5.826482 2 C s 188 5.594462 7 C s 159 -5.558871 6 C s 44 -4.890804 2 C px 131 -4.860145 5 C px 161 4.798335 6 C py 190 -4.692717 7 C py 266 3.823122 12 H s 276 -3.810857 13 H s Vector 44 Occ=0.000000D+00 E= 1.078150D-01 MO Center= -1.0D-02, 4.9D-01, -5.6D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.703214 6 C s 188 -8.716346 7 C s 43 8.049003 2 C s 130 8.007833 5 C s 101 -3.552960 4 C s 72 -3.501268 3 C s 161 -2.456403 6 C py 190 -2.412500 7 C py 44 2.354735 2 C px 131 -2.300583 5 C px Vector 45 Occ=0.000000D+00 E= 1.155620D-01 MO Center= 2.2D-02, -1.6D+00, 2.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.271813 2 C s 130 22.235970 5 C s 159 -14.673929 6 C s 188 -14.688482 7 C s 44 7.634206 2 C px 131 -7.447177 5 C px 190 -7.107081 7 C py 161 -7.065159 6 C py 132 -6.434967 5 C py 45 -6.202822 2 C py Vector 46 Occ=0.000000D+00 E= 1.218458D-01 MO Center= -2.4D-02, 1.6D+00, -2.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.698085 6 C s 188 19.715963 7 C s 43 -15.248522 2 C s 130 -15.210243 5 C s 132 7.845974 5 C py 45 7.727342 2 C py 72 -6.935247 3 C s 101 -6.881155 4 C s 246 6.527655 10 H s 256 6.546003 11 H s Vector 47 Occ=0.000000D+00 E= 1.241217D-01 MO Center= -6.2D-03, 1.0D+00, -1.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 15.988832 3 C px 102 16.038604 4 C px 72 14.735340 3 C s 101 -14.774826 4 C s 130 -10.592378 5 C s 43 10.462356 2 C s 45 7.345230 2 C py 132 -7.287092 5 C py 246 5.411028 10 H s 256 -5.388989 11 H s Vector 48 Occ=0.000000D+00 E= 1.268055D-01 MO Center= 1.1D-04, 2.3D-02, -1.4D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 3.122631 2 C pz 133 3.121764 5 C pz 75 -1.527342 3 C pz 104 -1.528375 4 C pz 162 -1.520865 6 C pz 191 -1.520179 7 C pz 131 0.361201 5 C px 44 0.349962 2 C px 42 -0.326741 2 C pz 129 -0.326733 5 C pz Vector 49 Occ=0.000000D+00 E= 1.323729D-01 MO Center= 6.2D-04, -5.7D-02, 6.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 2.280415 4 C py 74 2.235197 3 C py 190 2.239490 7 C py 161 2.184222 6 C py 160 -1.897857 6 C px 189 1.828066 7 C px 73 -1.812400 3 C px 132 -1.787102 5 C py 45 -1.775056 2 C py 102 1.759296 4 C px Vector 50 Occ=0.000000D+00 E= 1.344581D-01 MO Center= 1.1D-03, -5.0D-02, 1.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 2.434475 6 C pz 191 -2.436878 7 C pz 75 2.376603 3 C pz 104 -2.373263 4 C pz 71 -0.367354 3 C pz 100 0.367225 4 C pz 158 -0.353088 6 C pz 187 0.352939 7 C pz 160 0.305438 6 C px 102 -0.280758 4 C px Vector 51 Occ=0.000000D+00 E= 1.425339D-01 MO Center= -7.9D-04, 3.7D-02, -7.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 5.017186 2 C pz 133 -5.012396 5 C pz 75 -4.252832 3 C pz 104 4.258107 4 C pz 162 4.124273 6 C pz 191 -4.130959 7 C pz 73 -0.609243 3 C px 44 0.601093 2 C px 131 -0.601847 5 C px 102 0.575365 4 C px Vector 52 Occ=0.000000D+00 E= 1.431741D-01 MO Center= 9.0D-04, 2.7D-01, -3.4D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.167785 2 C s 130 22.131408 5 C s 72 -20.007642 3 C s 101 -20.049540 4 C s 45 7.548751 2 C py 132 7.534115 5 C py 102 -5.347390 4 C px 73 5.301190 3 C px 14 -3.276629 1 O s 217 -3.284416 8 O s Vector 53 Occ=0.000000D+00 E= 1.444377D-01 MO Center= 9.3D-03, -7.1D-01, 8.7D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 14.195666 3 C px 102 14.100123 4 C px 45 13.507680 2 C py 132 -13.500798 5 C py 160 -13.385007 6 C px 189 -13.193702 7 C px 72 12.098513 3 C s 101 -11.983626 4 C s 266 8.002986 12 H s 276 -7.991920 13 H s Vector 54 Occ=0.000000D+00 E= 1.485223D-01 MO Center= 2.0D-02, -1.4D+00, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 -21.503561 6 C px 189 -21.579135 7 C px 159 21.068162 6 C s 188 -21.058149 7 C s 73 11.975361 3 C px 102 12.032755 4 C px 130 11.891452 5 C s 43 -11.832258 2 C s 132 -11.691229 5 C py 45 11.619796 2 C py Vector 55 Occ=0.000000D+00 E= 1.649374D-01 MO Center= -1.6D-02, 1.1D+00, -1.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.509503 2 C s 130 -24.519144 5 C s 159 -16.634086 6 C s 188 16.634570 7 C s 74 13.193093 3 C py 103 -13.075458 4 C py 72 11.171857 3 C s 101 -11.163997 4 C s 189 10.361901 7 C px 160 10.130120 6 C px Vector 56 Occ=0.000000D+00 E= 1.792777D-01 MO Center= 2.3D-03, -1.5D-01, 1.5D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 33.056818 3 C s 101 33.047835 4 C s 159 -23.433363 6 C s 188 -23.437600 7 C s 45 -17.720665 2 C py 132 -17.477017 5 C py 43 -12.079808 2 C s 130 -12.086225 5 C s 160 -11.519730 6 C px 189 11.573397 7 C px Vector 57 Occ=0.000000D+00 E= 1.874207D-01 MO Center= 4.9D-04, -2.4D-02, 4.8D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 4.814074 6 C pz 191 -4.815033 7 C pz 75 -4.783086 3 C pz 104 4.778436 4 C pz 46 4.469093 2 C pz 133 -4.469366 5 C pz 160 0.587808 6 C px 158 -0.583756 6 C pz 187 0.583934 7 C pz 71 0.580017 3 C pz Vector 58 Occ=0.000000D+00 E= 1.943190D-01 MO Center= -1.3D-02, 6.5D-01, -7.5D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 59.474879 4 C s 72 59.169264 3 C s 188 -31.805436 7 C s 159 -31.638366 6 C s 45 -29.542300 2 C py 132 -29.407650 5 C py 43 -25.200231 2 C s 130 -24.712726 5 C s 73 -14.823609 3 C px 102 14.797551 4 C px Vector 59 Occ=0.000000D+00 E= 1.953664D-01 MO Center= 1.2D-02, -4.8D-01, 5.2D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 45.349511 2 C s 130 -45.522761 5 C s 72 29.400627 3 C s 102 29.214634 4 C px 73 28.788604 3 C px 101 -28.771917 4 C s 159 -15.261471 6 C s 188 14.849681 7 C s 132 -12.248456 5 C py 161 12.284094 6 C py Vector 60 Occ=0.000000D+00 E= 2.069862D-01 MO Center= -5.2D-03, 2.2D-01, -6.8D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 67.139288 2 C s 130 67.180323 5 C s 159 -55.032913 6 C s 188 -54.989064 7 C s 44 20.491148 2 C px 131 -19.990831 5 C px 132 -16.091018 5 C py 45 -15.599683 2 C py 161 -13.503805 6 C py 190 -13.436430 7 C py Vector 61 Occ=0.000000D+00 E= 2.089820D-01 MO Center= 6.4D-03, -4.2D-01, 5.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 45.940945 6 C s 188 -46.041655 7 C s 189 -39.598541 7 C px 160 -39.193511 6 C px 43 -27.425431 2 C s 130 27.552828 5 C s 45 26.965951 2 C py 132 -27.039947 5 C py 72 20.814395 3 C s 101 -20.832099 4 C s Vector 62 Occ=0.000000D+00 E= 2.170355D-01 MO Center= 6.2D-04, -5.7D-02, 1.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 2.573250 5 C pz 46 2.553820 2 C pz 17 -1.594611 1 O pz 220 -1.595109 8 O pz 104 -0.964792 4 C pz 75 -0.956755 3 C pz 162 -0.897456 6 C pz 191 -0.901413 7 C pz 44 0.411557 2 C px 13 0.396993 1 O pz Vector 63 Occ=0.000000D+00 E= 2.226155D-01 MO Center= -9.2D-03, 6.5D-01, -8.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 25.790458 3 C s 101 -25.803800 4 C s 189 -21.370676 7 C px 160 -21.151521 6 C px 159 19.603868 6 C s 188 -19.491543 7 C s 102 18.385495 4 C px 73 18.067074 3 C px 45 16.058342 2 C py 132 -15.809289 5 C py Vector 64 Occ=0.000000D+00 E= 2.315649D-01 MO Center= -1.1D-03, 6.1D-02, -2.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 53.204695 6 C s 188 53.213285 7 C s 43 -42.226015 2 C s 130 -42.163019 5 C s 132 19.772902 5 C py 45 19.433291 2 C py 44 -11.213606 2 C px 131 10.619538 5 C px 161 9.741699 6 C py 190 9.532240 7 C py Vector 65 Occ=0.000000D+00 E= 2.628634D-01 MO Center= 2.0D-02, -3.1D-01, 1.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.682419 6 C s 188 29.309631 7 C s 130 -18.362448 5 C s 43 -17.795030 2 C s 101 -15.856770 4 C s 45 15.062715 2 C py 72 -14.847977 3 C s 132 14.678069 5 C py 190 7.132600 7 C py 161 7.089335 6 C py Vector 66 Occ=0.000000D+00 E= 2.630777D-01 MO Center= -3.4D-02, 1.2D+00, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 45.541092 3 C s 101 -45.181766 4 C s 102 39.260180 4 C px 73 38.639127 3 C px 43 24.488160 2 C s 130 -24.057569 5 C s 132 -20.751807 5 C py 45 20.497276 2 C py 74 18.513528 3 C py 189 -18.451167 7 C px Vector 67 Occ=0.000000D+00 E= 2.743925D-01 MO Center= 6.2D-03, -4.4D-01, 5.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 5.865678 6 C px 189 -5.704501 7 C px 190 -5.628296 7 C py 161 -5.474680 6 C py 266 -4.853152 12 H s 276 -4.849822 13 H s 73 4.654534 3 C px 102 -4.514467 4 C px 103 -4.203226 4 C py 74 -4.086287 3 C py Vector 68 Occ=0.000000D+00 E= 2.760727D-01 MO Center= 1.2D-03, -5.4D-02, 1.7D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 5.338267 2 C pz 133 -5.338060 5 C pz 75 -3.336870 3 C pz 104 3.345590 4 C pz 162 3.154293 6 C pz 191 -3.155020 7 C pz 17 -2.049788 1 O pz 220 2.050673 8 O pz 44 0.619450 2 C px 131 -0.615288 5 C px Vector 69 Occ=0.000000D+00 E= 2.858741D-01 MO Center= -2.8D-03, 3.0D-01, -4.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 31.877333 2 C s 130 -31.868967 5 C s 102 26.717570 4 C px 73 26.443235 3 C px 72 24.962929 3 C s 101 -25.060647 4 C s 74 9.937975 3 C py 103 -9.187682 4 C py 132 -8.936740 5 C py 45 8.870942 2 C py Vector 70 Occ=0.000000D+00 E= 2.948232D-01 MO Center= 8.3D-03, -6.8D-01, 8.7D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 46.461838 3 C s 101 46.421486 4 C s 159 -38.396709 6 C s 188 -38.404460 7 C s 45 -28.954043 2 C py 132 -28.870931 5 C py 160 -13.227279 6 C px 189 13.266879 7 C px 43 -11.690497 2 C s 130 -11.727201 5 C s Vector 71 Occ=0.000000D+00 E= 3.004396D-01 MO Center= -4.1D-03, 2.4D-01, -3.2D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 31.316493 2 C s 130 -31.287968 5 C s 159 -20.654069 6 C s 188 20.611466 7 C s 74 17.138291 3 C py 103 -16.908017 4 C py 161 15.240363 6 C py 190 -14.920919 7 C py 72 14.770596 3 C s 101 -14.751946 4 C s Vector 72 Occ=0.000000D+00 E= 3.074015D-01 MO Center= 6.4D-03, -4.5D-01, 5.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 -47.045535 6 C px 189 -47.206224 7 C px 72 45.522984 3 C s 101 -45.532973 4 C s 73 45.094686 3 C px 102 45.234441 4 C px 159 44.463487 6 C s 188 -44.386571 7 C s 45 38.767762 2 C py 132 -38.732556 5 C py Vector 73 Occ=0.000000D+00 E= 3.268438D-01 MO Center= -6.3D-03, 3.0D-01, -3.4D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 26.038121 6 C s 188 26.066154 7 C s 43 -22.135993 2 C s 130 -22.190376 5 C s 132 13.771825 5 C py 45 13.518920 2 C py 44 -9.697389 2 C px 131 9.277473 5 C px 72 -8.600517 3 C s 101 -8.627359 4 C s Vector 74 Occ=0.000000D+00 E= 3.348694D-01 MO Center= 2.3D-02, -1.5D+00, 1.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.754129 2 C s 130 -27.738696 5 C s 159 -25.829305 6 C s 188 25.823431 7 C s 189 22.013905 7 C px 160 21.663843 6 C px 161 11.902545 6 C py 190 -11.302200 7 C py 103 4.492743 4 C py 74 -4.442697 3 C py Vector 75 Occ=0.000000D+00 E= 3.509621D-01 MO Center= -7.0D-03, 2.0D-01, -3.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.344670 2 C s 130 -23.315886 5 C s 159 -12.533799 6 C s 188 12.546871 7 C s 14 -10.127637 1 O s 189 10.154506 7 C px 160 10.083927 6 C px 217 10.108972 8 O s 72 8.292988 3 C s 101 -8.331489 4 C s Vector 76 Occ=0.000000D+00 E= 3.542743D-01 MO Center= -7.1D-03, 9.6D-02, -1.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 55.422995 2 C s 130 55.534737 5 C s 188 -24.967678 7 C s 159 -24.786068 6 C s 72 -20.820481 3 C s 101 -20.892517 4 C s 14 -10.937048 1 O s 217 -10.925134 8 O s 44 8.264075 2 C px 131 -8.287288 5 C px Vector 77 Occ=0.000000D+00 E= 3.576576D-01 MO Center= 7.3D-03, 9.7D-02, -2.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 13.311681 6 C px 189 13.164309 7 C px 132 11.958107 5 C py 45 -11.816229 2 C py 159 -11.092316 6 C s 188 10.990055 7 C s 73 -7.896355 3 C px 102 -7.722014 4 C px 103 -7.589386 4 C py 74 7.392613 3 C py Vector 78 Occ=0.000000D+00 E= 3.638697D-01 MO Center= -4.5D-03, 3.9D-01, -5.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 38.806037 2 C s 130 38.685165 5 C s 159 -19.277269 6 C s 188 -19.183442 7 C s 101 -11.987547 4 C s 44 11.913216 2 C px 72 -11.959396 3 C s 131 -11.811383 5 C px 103 7.310117 4 C py 74 7.237309 3 C py Vector 79 Occ=0.000000D+00 E= 3.869858D-01 MO Center= 9.6D-03, -6.4D-01, 8.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 28.565561 6 C s 188 28.565542 7 C s 72 -19.194940 3 C s 101 -19.197383 4 C s 132 15.949724 5 C py 45 15.823445 2 C py 43 -12.663904 2 C s 130 -12.665062 5 C s 161 9.999744 6 C py 190 9.999458 7 C py Vector 80 Occ=0.000000D+00 E= 4.188785D-01 MO Center= 8.8D-03, -5.5D-01, 6.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.864443 3 C s 101 14.858000 4 C s 159 -13.504828 6 C s 188 -13.494369 7 C s 132 -11.094663 5 C py 45 -10.880530 2 C py 44 7.960025 2 C px 131 -7.627352 5 C px 14 7.481943 1 O s 217 7.486526 8 O s Vector 81 Occ=0.000000D+00 E= 4.207890D-01 MO Center= 7.3D-04, -3.9D-02, 4.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 44.507327 2 C s 130 -44.557925 5 C s 159 -23.677036 6 C s 188 23.673801 7 C s 72 20.064990 3 C s 101 -20.018945 4 C s 189 19.959337 7 C px 160 19.559530 6 C px 102 17.880574 4 C px 73 17.540350 3 C px Vector 82 Occ=0.000000D+00 E= 4.419556D-01 MO Center= -1.2D-02, 7.5D-01, -9.2D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 23.566365 6 C s 188 23.581741 7 C s 72 -18.500257 3 C s 101 -18.513544 4 C s 132 12.572178 5 C py 45 12.400549 2 C py 44 -6.529561 2 C px 68 6.284988 3 C s 97 6.284721 4 C s 73 6.169642 3 C px Vector 83 Occ=0.000000D+00 E= 4.771824D-01 MO Center= -1.6D-02, 7.2D-01, -8.4D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.524118 3 C s 68 9.433154 3 C s 97 -9.424803 4 C s 101 9.225681 4 C s 74 -8.734318 3 C py 103 8.707796 4 C py 189 6.417211 7 C px 160 6.303128 6 C px 256 -6.025025 11 H s 188 5.991479 7 C s Vector 84 Occ=0.000000D+00 E= 4.836737D-01 MO Center= 5.7D-03, -4.1D-02, 1.7D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 28.920613 3 C s 101 29.025122 4 C s 43 -14.013767 2 C s 130 -13.967191 5 C s 45 -13.508074 2 C py 132 -13.392503 5 C py 159 -13.327021 6 C s 188 -13.306059 7 C s 102 6.247265 4 C px 73 -6.145665 3 C px Vector 85 Occ=0.000000D+00 E= 4.853142D-01 MO Center= -3.3D-04, 1.9D-03, -1.9D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 1.449671 2 C pz 133 1.444207 5 C pz 104 -0.625562 4 C pz 75 -0.618922 3 C pz 191 -0.620654 7 C pz 162 -0.615604 6 C pz 17 -0.487906 1 O pz 220 -0.487801 8 O pz 55 -0.476210 2 C dxz 142 0.476558 5 C dxz Vector 86 Occ=0.000000D+00 E= 4.972229D-01 MO Center= -1.0D-02, 5.9D-01, -6.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.334774 2 C s 130 6.296094 5 C s 39 5.200193 2 C s 126 5.195838 5 C s 14 -4.624200 1 O s 217 -4.630903 8 O s 188 3.565795 7 C s 159 3.539518 6 C s 235 3.541796 9 H s 285 3.540342 14 H s Vector 87 Occ=0.000000D+00 E= 5.001294D-01 MO Center= 1.4D-02, -8.2D-01, 9.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -13.083581 6 C s 188 13.048452 7 C s 43 12.325360 2 C s 130 -12.336228 5 C s 155 9.815866 6 C s 184 -9.806381 7 C s 161 6.899459 6 C py 189 6.881841 7 C px 190 -6.715784 7 C py 160 6.667845 6 C px Vector 88 Occ=0.000000D+00 E= 5.118178D-01 MO Center= -5.0D-03, 2.6D-01, -3.3D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.562482 3 C pz 100 0.561793 4 C pz 42 0.501705 2 C pz 129 0.501091 5 C pz 158 0.416930 6 C pz 187 0.417179 7 C pz 67 -0.394789 3 C pz 96 -0.394428 4 C pz 38 -0.334382 2 C pz 125 -0.334080 5 C pz Vector 89 Occ=0.000000D+00 E= 5.220048D-01 MO Center= 4.2D-03, -2.9D-01, 3.5D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.760166 6 C pz 187 0.759762 7 C pz 71 -0.621111 3 C pz 100 -0.620430 4 C pz 162 -0.477617 6 C pz 191 -0.476681 7 C pz 75 0.413737 3 C pz 104 0.411837 4 C pz 154 -0.404291 6 C pz 183 -0.404169 7 C pz Vector 90 Occ=0.000000D+00 E= 5.408649D-01 MO Center= -3.6D-05, 4.3D-02, -8.8D-04, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.022753 3 C pz 104 -1.022517 4 C pz 162 -0.936296 6 C pz 191 0.937194 7 C pz 42 -0.883055 2 C pz 129 0.883455 5 C pz 71 -0.584633 3 C pz 100 0.585812 4 C pz 158 0.532007 6 C pz 187 -0.532994 7 C pz Vector 91 Occ=0.000000D+00 E= 5.556382D-01 MO Center= -7.5D-03, 3.4D-01, -3.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.816835 2 C s 130 -21.829211 5 C s 159 -15.209163 6 C s 188 15.187972 7 C s 189 12.421324 7 C px 160 12.274331 6 C px 155 9.651975 6 C s 184 -9.657563 7 C s 68 6.712656 3 C s 97 -6.714360 4 C s Vector 92 Occ=0.000000D+00 E= 5.683657D-01 MO Center= -2.1D-03, 1.9D-01, -2.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.485301 6 C s 188 19.529174 7 C s 72 -15.953541 3 C s 101 -15.971755 4 C s 45 11.817497 2 C py 132 11.858816 5 C py 189 -4.037401 7 C px 160 3.991984 6 C px 235 -3.894201 9 H s 285 -3.902607 14 H s Vector 93 Occ=0.000000D+00 E= 5.709535D-01 MO Center= -1.9D-03, 1.8D-01, -2.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.807256 2 C s 130 -16.768983 5 C s 39 11.869686 2 C s 126 -11.880053 5 C s 72 11.045179 3 C s 101 -10.996810 4 C s 161 8.714504 6 C py 190 -8.641432 7 C py 102 8.356533 4 C px 74 8.309480 3 C py Vector 94 Occ=0.000000D+00 E= 5.847156D-01 MO Center= -6.0D-03, 2.6D-01, -2.7D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.606172 2 C dyz 144 0.608395 5 C dyz 242 0.384958 9 H pz 292 0.384032 14 H pz 113 0.320139 4 C dxz 84 -0.314980 3 C dxz 200 0.297743 7 C dxz 171 -0.292124 6 C dxz 100 -0.254702 4 C pz 71 -0.250145 3 C pz Vector 95 Occ=0.000000D+00 E= 5.854109D-01 MO Center= 2.7D-03, -2.3D-01, 3.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.578238 2 C s 130 40.594360 5 C s 72 -18.775185 3 C s 101 -18.744056 4 C s 159 -17.219704 6 C s 188 -17.207112 7 C s 44 13.277006 2 C px 131 -13.284827 5 C px 39 -10.405620 2 C s 126 -10.396199 5 C s Vector 96 Occ=0.000000D+00 E= 5.925602D-01 MO Center= 2.4D-03, -7.1D-02, 1.0D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 1.321582 6 C pz 187 -1.320195 7 C pz 104 1.305004 4 C pz 162 -1.310541 6 C pz 191 1.308101 7 C pz 75 -1.296382 3 C pz 71 1.241730 3 C pz 100 -1.242211 4 C pz 154 -0.450669 6 C pz 183 0.450765 7 C pz Vector 97 Occ=0.000000D+00 E= 5.937713D-01 MO Center= -4.0D-03, 3.8D-01, -5.1D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 18.568053 3 C s 101 -18.610930 4 C s 102 15.980087 4 C px 73 15.852190 3 C px 45 11.371417 2 C py 132 -11.304429 5 C py 159 10.433798 6 C s 188 -10.435202 7 C s 189 -10.294953 7 C px 160 -10.149697 6 C px Vector 98 Occ=0.000000D+00 E= 6.211828D-01 MO Center= 8.9D-04, -6.9D-02, 9.5D-04, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.714817 2 C pz 129 1.714104 5 C pz 46 -1.071419 2 C pz 133 -1.068299 5 C pz 158 -0.817828 6 C pz 187 -0.817325 7 C pz 71 -0.797025 3 C pz 100 -0.796082 4 C pz 162 0.551275 6 C pz 191 0.552370 7 C pz Vector 99 Occ=0.000000D+00 E= 6.294530D-01 MO Center= -2.2D-03, -1.6D-02, 3.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.774962 2 C s 130 -21.661702 5 C s 72 20.554201 3 C s 101 -20.539313 4 C s 102 19.654843 4 C px 73 19.375989 3 C px 39 -9.761457 2 C s 126 9.708584 5 C s 68 9.024433 3 C s 97 -8.991304 4 C s Vector 100 Occ=0.000000D+00 E= 6.369410D-01 MO Center= -1.0D-03, 2.3D-01, -3.2D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 34.613862 6 C s 188 34.626087 7 C s 43 -30.588132 2 C s 130 -30.656357 5 C s 39 15.453764 2 C s 126 15.479118 5 C s 132 13.403705 5 C py 45 13.230602 2 C py 68 -9.721888 3 C s 97 -9.764466 4 C s Vector 101 Occ=0.000000D+00 E= 6.407417D-01 MO Center= -2.3D-03, 1.4D-01, -4.8D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 2.628476 2 C pz 133 -2.630101 5 C pz 104 2.502668 4 C pz 75 -2.489822 3 C pz 162 2.500185 6 C pz 191 -2.497559 7 C pz 42 -1.751872 2 C pz 129 1.752380 5 C pz 71 1.371729 3 C pz 100 -1.372772 4 C pz Vector 102 Occ=0.000000D+00 E= 6.601142D-01 MO Center= -1.6D-03, 9.3D-02, -1.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.483889 6 C s 188 20.496130 7 C s 72 -17.368854 3 C s 101 -17.347802 4 C s 45 13.381162 2 C py 132 13.425150 5 C py 73 8.991446 3 C px 102 -8.914095 4 C px 160 8.649241 6 C px 189 -8.585776 7 C px Vector 103 Occ=0.000000D+00 E= 6.701255D-01 MO Center= 1.6D-04, 1.2D-02, 1.2D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.575395 3 C pz 100 0.574973 4 C pz 158 -0.545975 6 C pz 187 -0.547150 7 C pz 86 -0.398471 3 C dyz 115 -0.398698 4 C dyz 173 -0.399972 6 C dyz 202 -0.398758 7 C dyz 252 -0.384828 10 H pz 262 -0.384984 11 H pz Vector 104 Occ=0.000000D+00 E= 6.750387D-01 MO Center= -3.3D-03, 2.2D-01, -1.5D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.800854 2 C pz 133 -0.800066 5 C pz 75 -0.738426 3 C pz 104 0.680942 4 C pz 242 0.594693 9 H pz 292 -0.594877 14 H pz 144 -0.584773 5 C dyz 57 0.581738 2 C dyz 162 0.467147 6 C pz 191 -0.417856 7 C pz Vector 105 Occ=0.000000D+00 E= 6.777650D-01 MO Center= -1.3D-02, 7.7D-01, -1.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 28.901050 3 C px 102 28.892085 4 C px 72 27.956550 3 C s 101 -27.981610 4 C s 160 -25.940780 6 C px 189 -25.974505 7 C px 45 25.606329 2 C py 132 -25.598986 5 C py 159 23.868954 6 C s 188 -23.880491 7 C s Vector 106 Occ=0.000000D+00 E= 6.831437D-01 MO Center= -7.1D-05, 2.3D-02, -3.5D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.372707 2 C s 130 30.340969 5 C s 72 -15.249860 3 C s 101 -15.223843 4 C s 39 13.473009 2 C s 126 13.482151 5 C s 159 -9.191418 6 C s 188 -9.133873 7 C s 131 -8.179910 5 C px 44 8.129005 2 C px Vector 107 Occ=0.000000D+00 E= 6.926767D-01 MO Center= -6.8D-03, 4.9D-01, -5.9D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -11.676056 5 C s 43 11.576443 2 C s 74 9.752318 3 C py 103 -9.734836 4 C py 160 7.394977 6 C px 189 7.205804 7 C px 72 6.570116 3 C s 190 6.581488 7 C py 101 -6.508277 4 C s 161 -6.379461 6 C py Vector 108 Occ=0.000000D+00 E= 7.059385D-01 MO Center= 2.5D-04, 7.0D-02, -1.5D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 15.175832 6 C s 188 15.152860 7 C s 130 -8.896987 5 C s 43 -8.848897 2 C s 155 -7.273610 6 C s 184 -7.243759 7 C s 68 6.778573 3 C s 97 6.806182 4 C s 101 -6.729614 4 C s 72 -6.651834 3 C s Vector 109 Occ=0.000000D+00 E= 7.237406D-01 MO Center= 1.6D-02, -1.1D+00, 1.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.027460 6 C s 184 -13.038146 7 C s 72 -9.900635 3 C s 101 9.888114 4 C s 102 -8.465252 4 C px 73 -8.344674 3 C px 185 -7.790944 7 C px 156 -7.713722 6 C px 45 -7.153955 2 C py 132 7.188958 5 C py Vector 110 Occ=0.000000D+00 E= 7.612129D-01 MO Center= -3.0D-03, 1.4D-01, -1.5D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 0.725257 9 H pz 292 0.724948 14 H pz 200 -0.475580 7 C dxz 171 0.465189 6 C dxz 46 0.373149 2 C pz 133 0.371772 5 C pz 17 -0.337581 1 O pz 220 -0.337210 8 O pz 173 0.317938 6 C dyz 202 0.306750 7 C dyz Vector 111 Occ=0.000000D+00 E= 7.794694D-01 MO Center= 2.2D-04, -1.7D-02, -8.9D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -13.099328 3 C s 97 13.099222 4 C s 39 12.556845 2 C s 126 -12.556434 5 C s 155 11.589532 6 C s 184 -11.590795 7 C s 43 8.475714 2 C s 130 -8.481842 5 C s 74 6.221019 3 C py 103 -6.186221 4 C py Vector 112 Occ=0.000000D+00 E= 7.976347D-01 MO Center= 6.5D-03, -3.3D-01, 4.9D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 1.389503 6 C pz 187 -1.389207 7 C pz 75 0.597911 3 C pz 104 -0.598366 4 C pz 162 -0.599036 6 C pz 191 0.599637 7 C pz 42 0.566104 2 C pz 129 -0.565621 5 C pz 46 -0.544963 2 C pz 133 0.545378 5 C pz Vector 113 Occ=0.000000D+00 E= 8.186498D-01 MO Center= -7.6D-03, 6.0D-01, -5.8D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.510878 3 C pz 100 -1.508970 4 C pz 42 -0.729191 2 C pz 129 0.728673 5 C pz 55 0.521558 2 C dxz 142 0.522145 5 C dxz 171 0.438096 6 C dxz 200 0.438178 7 C dxz 242 -0.421420 9 H pz 292 0.422277 14 H pz Vector 114 Occ=0.000000D+00 E= 8.209430D-01 MO Center= 3.3D-04, -4.3D-02, 8.7D-04, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.321963 6 C s 188 12.304654 7 C s 72 -9.374837 3 C s 101 -9.392823 4 C s 45 7.283644 2 C py 132 7.317319 5 C py 43 -2.647998 2 C s 130 -2.646880 5 C s 102 -2.524087 4 C px 73 2.480612 3 C px Vector 115 Occ=0.000000D+00 E= 8.250499D-01 MO Center= -5.0D-03, 2.9D-01, -3.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.591733 3 C dyz 115 0.580445 4 C dyz 252 -0.444766 10 H pz 262 -0.445189 11 H pz 113 -0.441162 4 C dxz 173 -0.438183 6 C dyz 202 -0.432688 7 C dyz 84 0.421011 3 C dxz 272 -0.418140 12 H pz 282 -0.418345 13 H pz Vector 116 Occ=0.000000D+00 E= 8.435462D-01 MO Center= -1.4D-02, 5.8D-01, -7.9D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.279560 2 C s 126 -10.294837 5 C s 101 7.807994 4 C s 72 -7.758042 3 C s 41 7.526844 2 C py 128 -7.511080 5 C py 102 -7.446751 4 C px 73 -7.349149 3 C px 98 6.552893 4 C px 69 6.427029 3 C px Vector 117 Occ=0.000000D+00 E= 8.478987D-01 MO Center= 6.3D-03, 8.0D-02, -2.1D-03, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.535242 7 C s 159 9.437818 6 C s 128 -7.888626 5 C py 41 -7.781679 2 C py 155 -7.676857 6 C s 184 -7.654450 7 C s 97 7.264799 4 C s 68 7.199539 3 C s 72 -5.589623 3 C s 101 -5.477483 4 C s Vector 118 Occ=0.000000D+00 E= 8.495784D-01 MO Center= 4.6D-03, -4.3D-01, 5.3D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -14.870829 6 C s 188 14.859118 7 C s 189 14.255847 7 C px 160 14.162744 6 C px 41 13.798997 2 C py 128 -13.701583 5 C py 155 -10.007129 6 C s 184 10.023098 7 C s 43 9.171803 2 C s 130 -9.162693 5 C s Vector 119 Occ=0.000000D+00 E= 9.015068D-01 MO Center= -3.0D-03, 1.7D-01, -2.0D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.161212 2 C s 130 9.164282 5 C s 159 -8.975629 6 C s 188 -8.976004 7 C s 44 5.205519 2 C px 131 -5.062189 5 C px 132 -4.849528 5 C py 45 -4.709719 2 C py 72 3.953909 3 C s 101 3.957023 4 C s Vector 120 Occ=0.000000D+00 E= 9.342502D-01 MO Center= 2.8D-03, -1.5D-01, 1.4D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.276141 6 C s 188 -14.274760 7 C s 189 -13.290242 7 C px 160 -13.141460 6 C px 43 -11.846978 2 C s 130 11.862320 5 C s 155 8.887625 6 C s 184 -8.884363 7 C s 186 -6.389416 7 C py 157 6.352272 6 C py Vector 121 Occ=0.000000D+00 E= 9.512404D-01 MO Center= -7.9D-03, 4.6D-01, -5.7D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.238852 3 C s 101 14.236862 4 C s 43 -11.361391 2 C s 130 -11.347135 5 C s 40 8.137677 2 C px 127 -8.151098 5 C px 14 7.852850 1 O s 217 7.849059 8 O s 45 -7.050841 2 C py 132 -7.079663 5 C py Vector 122 Occ=0.000000D+00 E= 9.638650D-01 MO Center= -7.6D-05, 1.0D-02, -2.4D-04, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.989391 2 C s 130 -15.973776 5 C s 159 -9.040325 6 C s 188 9.034208 7 C s 189 7.212987 7 C px 160 7.027037 6 C px 73 6.470868 3 C px 102 6.460677 4 C px 161 6.270455 6 C py 190 -6.076717 7 C py Vector 123 Occ=0.000000D+00 E= 9.949584D-01 MO Center= -6.3D-04, 2.5D-02, -1.8D-04, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.114404 2 C pz 129 1.114409 5 C pz 113 -0.801552 4 C dxz 84 0.792193 3 C dxz 200 0.758262 7 C dxz 71 -0.753487 3 C pz 100 -0.753796 4 C pz 171 -0.749198 6 C dxz 158 -0.728114 6 C pz 187 -0.729048 7 C pz Vector 124 Occ=0.000000D+00 E= 1.001955D+00 MO Center= 1.0D-02, -6.3D-01, 7.5D-03, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.203524 2 C s 130 17.209413 5 C s 159 -7.595613 6 C s 188 -7.601778 7 C s 72 -6.969363 3 C s 101 -6.970794 4 C s 40 -4.582021 2 C px 127 4.593341 5 C px 68 3.844032 3 C s 97 3.846457 4 C s Vector 125 Occ=0.000000D+00 E= 1.031866D+00 MO Center= 2.5D-03, -1.5D-01, 2.1D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 1.425902 6 C pz 187 -1.425750 7 C pz 71 1.121810 3 C pz 100 -1.123270 4 C pz 57 -1.040836 2 C dyz 144 1.044077 5 C dyz 75 -0.830436 3 C pz 104 0.831601 4 C pz 171 -0.786134 6 C dxz 200 -0.783631 7 C dxz Vector 126 Occ=0.000000D+00 E= 1.052910D+00 MO Center= 7.9D-03, -2.7D-01, 2.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.577602 3 C s 97 -10.579311 4 C s 14 -7.461549 1 O s 217 7.470189 8 O s 155 -7.230510 6 C s 184 7.228726 7 C s 43 6.331653 2 C s 130 -6.334214 5 C s 102 6.163669 4 C px 73 6.074342 3 C px Vector 127 Occ=0.000000D+00 E= 1.060585D+00 MO Center= -2.9D-03, 1.6D-01, 1.9D-04, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.593424 3 C pz 100 1.596788 4 C pz 129 -1.507920 5 C pz 42 1.499578 2 C pz 158 1.291392 6 C pz 187 -1.286598 7 C pz 142 0.954738 5 C dxz 55 0.946819 2 C dxz 252 0.716461 10 H pz 262 -0.716115 11 H pz Vector 128 Occ=0.000000D+00 E= 1.069422D+00 MO Center= 5.9D-03, -3.2D-01, 3.3D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.051565 1 O pz 216 1.052545 8 O pz 202 -0.931027 7 C dyz 173 -0.926197 6 C dyz 46 0.768669 2 C pz 133 0.771395 5 C pz 17 -0.724816 1 O pz 220 -0.725960 8 O pz 144 -0.721596 5 C dyz 57 -0.709669 2 C dyz Vector 129 Occ=0.000000D+00 E= 1.075145D+00 MO Center= 2.0D-03, -3.4D-01, 4.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.102558 3 C s 101 7.097298 4 C s 159 -5.844461 6 C s 188 -5.846222 7 C s 14 -5.392074 1 O s 217 -5.381142 8 O s 126 4.717330 5 C s 39 4.682694 2 C s 45 -4.313813 2 C py 132 -4.223713 5 C py Vector 130 Occ=0.000000D+00 E= 1.094517D+00 MO Center= -6.0D-03, 3.5D-01, -2.9D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -30.003233 3 C s 97 30.002867 4 C s 39 29.705247 2 C s 126 -29.703429 5 C s 155 22.480193 6 C s 184 -22.489442 7 C s 99 -12.785982 4 C py 70 12.627087 3 C py 127 10.018952 5 C px 40 9.926006 2 C px Vector 131 Occ=0.000000D+00 E= 1.098394D+00 MO Center= -3.9D-03, 1.8D-01, -2.1D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.056394 1 O pz 216 1.055552 8 O pz 115 0.943926 4 C dyz 86 0.934947 3 C dyz 173 0.705550 6 C dyz 202 0.706072 7 C dyz 46 0.649286 2 C pz 133 0.647078 5 C pz 252 -0.605886 10 H pz 262 -0.606125 11 H pz Vector 132 Occ=0.000000D+00 E= 1.103376D+00 MO Center= -1.0D-03, 2.9D-02, -3.6D-04, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 15.257634 6 C s 188 15.262863 7 C s 72 -12.456845 3 C s 101 -12.450453 4 C s 132 10.124079 5 C py 45 10.045350 2 C py 155 4.265294 6 C s 184 4.210617 7 C s 43 -3.028641 2 C s 130 -3.026165 5 C s Vector 133 Occ=0.000000D+00 E= 1.128368D+00 MO Center= 4.5D-03, -2.5D-01, 4.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 1.908087 2 C pz 133 -1.907580 5 C pz 13 1.551734 1 O pz 216 -1.551283 8 O pz 162 1.203216 6 C pz 191 -1.204748 7 C pz 17 -1.080420 1 O pz 220 1.080347 8 O pz 75 -1.013695 3 C pz 104 1.013837 4 C pz Vector 134 Occ=0.000000D+00 E= 1.141851D+00 MO Center= 5.3D-03, -3.8D-01, 4.7D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -10.953770 6 C s 188 -10.949826 7 C s 72 10.264780 3 C s 101 10.258528 4 C s 45 -6.644477 2 C py 132 -6.627368 5 C py 155 5.760733 6 C s 184 5.773726 7 C s 39 -5.324189 2 C s 126 -5.317114 5 C s Vector 135 Occ=0.000000D+00 E= 1.175834D+00 MO Center= 4.5D-03, -2.1D-01, 1.9D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 37.079329 6 C s 184 -37.021579 7 C s 39 23.154524 2 C s 126 -23.136421 5 C s 68 -19.997422 3 C s 97 19.878913 4 C s 186 -15.436358 7 C py 157 15.253110 6 C py 40 12.960938 2 C px 127 12.812093 5 C px Vector 136 Occ=0.000000D+00 E= 1.176181D+00 MO Center= -1.2D-02, 5.3D-01, -5.9D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 21.946470 3 C s 101 22.004825 4 C s 159 -17.105483 6 C s 188 -17.059669 7 C s 45 -12.331180 2 C py 132 -12.328309 5 C py 97 -11.446820 4 C s 68 -11.261532 3 C s 43 -6.555469 2 C s 130 -6.562937 5 C s Vector 137 Occ=0.000000D+00 E= 1.184126D+00 MO Center= 8.9D-04, 2.0D-02, -4.3D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.911282 2 C s 130 9.895493 5 C s 72 -8.951686 3 C s 101 -8.952796 4 C s 10 4.416903 1 O s 213 4.425376 8 O s 45 3.947082 2 C py 132 3.898360 5 C py 74 2.771670 3 C py 103 2.736595 4 C py Vector 138 Occ=0.000000D+00 E= 1.199247D+00 MO Center= -4.9D-03, 3.8D-01, -4.6D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.735809 3 C s 97 -10.745461 4 C s 185 6.171006 7 C px 156 6.136261 6 C px 130 -6.098239 5 C s 43 6.049840 2 C s 102 5.576847 4 C px 73 5.544622 3 C px 70 -5.153331 3 C py 99 5.098574 4 C py Vector 139 Occ=0.000000D+00 E= 1.208489D+00 MO Center= -4.5D-04, 2.8D-02, -7.3D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.466584 2 C dxz 142 -1.462860 5 C dxz 86 1.181053 3 C dyz 115 1.184074 4 C dyz 173 -1.149607 6 C dyz 202 -1.150965 7 C dyz 42 1.111961 2 C pz 129 1.113316 5 C pz 46 -0.665088 2 C pz 133 -0.664412 5 C pz Vector 140 Occ=0.000000D+00 E= 1.216437D+00 MO Center= 3.7D-03, -1.8D-01, 2.5D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 23.826569 3 C s 97 -23.828041 4 C s 43 -8.142939 2 C s 130 8.160472 5 C s 155 -7.301731 6 C s 184 7.298364 7 C s 99 6.994158 4 C py 159 6.998635 6 C s 188 -7.010643 7 C s 70 -6.815221 3 C py Vector 141 Occ=0.000000D+00 E= 1.236237D+00 MO Center= -3.5D-03, 2.3D-01, -2.5D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.058973 2 C s 130 22.040864 5 C s 159 -15.620514 6 C s 188 -15.610720 7 C s 40 8.904473 2 C px 127 -8.881984 5 C px 10 8.527072 1 O s 213 8.525945 8 O s 44 7.974568 2 C px 131 -7.852272 5 C px Vector 142 Occ=0.000000D+00 E= 1.248803D+00 MO Center= -2.6D-03, 1.9D-01, -8.6D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 1.873844 4 C dxz 84 1.846441 3 C dxz 200 1.604324 7 C dxz 171 1.584718 6 C dxz 86 0.864198 3 C dyz 115 -0.817552 4 C dyz 100 -0.763041 4 C pz 71 0.758969 3 C pz 158 -0.668366 6 C pz 187 0.665665 7 C pz Vector 143 Occ=0.000000D+00 E= 1.275558D+00 MO Center= -2.5D-03, 7.6D-02, -1.9D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 28.273369 2 C s 126 -28.277772 5 C s 68 -17.446666 3 C s 97 17.433364 4 C s 70 12.075946 3 C py 99 -12.025306 4 C py 127 12.016911 5 C px 40 11.933590 2 C px 155 10.548211 6 C s 184 -10.544455 7 C s Vector 144 Occ=0.000000D+00 E= 1.279884D+00 MO Center= 1.5D-03, -7.8D-02, 3.8D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.992567 2 C dyz 144 1.989979 5 C dyz 200 -1.056006 7 C dxz 171 1.048046 6 C dxz 113 -0.887036 4 C dxz 84 0.876323 3 C dxz 187 0.533858 7 C pz 158 0.529170 6 C pz 71 -0.441256 3 C pz 100 -0.438767 4 C pz Vector 145 Occ=0.000000D+00 E= 1.284944D+00 MO Center= 3.0D-03, -1.2D-01, -1.3D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.209214 2 C s 130 10.217632 5 C s 159 -5.355518 6 C s 188 -5.368110 7 C s 72 -4.082512 3 C s 101 -4.084415 4 C s 41 3.838613 2 C py 128 3.801968 5 C py 103 2.808549 4 C py 74 2.777239 3 C py Vector 146 Occ=0.000000D+00 E= 1.307306D+00 MO Center= 2.4D-03, -2.0D-01, 2.2D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 25.525016 6 C s 184 -25.534810 7 C s 43 16.835673 2 C s 130 -16.842358 5 C s 68 -12.165515 3 C s 97 12.167284 4 C s 40 11.963788 2 C px 127 11.858853 5 C px 159 -11.250771 6 C s 188 11.256264 7 C s Vector 147 Occ=0.000000D+00 E= 1.321938D+00 MO Center= 1.1D-03, -5.6D-02, 4.6D-04, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.925705 2 C s 126 10.944740 5 C s 155 -9.603021 6 C s 184 -9.584712 7 C s 68 -6.044742 3 C s 97 -6.069262 4 C s 40 4.218254 2 C px 127 -4.192881 5 C px 72 3.615022 3 C s 101 3.619043 4 C s Vector 148 Occ=0.000000D+00 E= 1.355240D+00 MO Center= 7.4D-04, -5.8D-02, 6.3D-04, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.290111 3 C s 97 7.326335 4 C s 155 -6.972267 6 C s 184 -6.940074 7 C s 41 -6.350489 2 C py 159 6.374177 6 C s 128 -6.327985 5 C py 188 6.344719 7 C s 43 -5.226023 2 C s 130 -5.219075 5 C s Vector 149 Occ=0.000000D+00 E= 1.361593D+00 MO Center= -1.3D-03, 1.0D-01, -8.1D-04, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 25.909111 3 C s 97 -25.889855 4 C s 69 12.991646 3 C px 98 12.874655 4 C px 72 -10.328851 3 C s 101 10.326447 4 C s 102 -7.488723 4 C px 73 -7.295459 3 C px 155 6.792053 6 C s 184 -6.808007 7 C s Vector 150 Occ=0.000000D+00 E= 1.376680D+00 MO Center= 4.6D-03, -3.2D-01, 3.9D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.637468 6 C s 184 5.620927 7 C s 159 5.277148 6 C s 188 5.283092 7 C s 68 -5.044528 3 C s 97 -5.067725 4 C s 72 -4.771947 3 C s 101 -4.761881 4 C s 41 4.156665 2 C py 128 4.172910 5 C py Vector 151 Occ=0.000000D+00 E= 1.381414D+00 MO Center= -4.1D-04, 2.7D-02, -6.0D-04, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 -1.702439 4 C dyz 202 1.689612 7 C dyz 86 1.673380 3 C dyz 173 -1.662342 6 C dyz 84 -1.217762 3 C dxz 113 -1.160139 4 C dxz 171 1.130945 6 C dxz 200 1.076212 7 C dxz 252 -0.747866 10 H pz 262 0.747785 11 H pz Vector 152 Occ=0.000000D+00 E= 1.405538D+00 MO Center= 1.5D-04, 1.6D-02, -9.6D-05, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 10.035779 6 C px 185 10.074316 7 C px 72 8.027311 3 C s 101 -8.037783 4 C s 155 -7.282120 6 C s 184 7.294956 7 C s 189 -6.118488 7 C px 10 -6.024127 1 O s 160 -6.051529 6 C px 213 6.026299 8 O s Vector 153 Occ=0.000000D+00 E= 1.423561D+00 MO Center= -2.4D-04, 3.2D-02, -4.7D-04, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.313624 3 C s 101 9.305211 4 C s 159 -8.693493 6 C s 188 -8.688277 7 C s 45 -6.680288 2 C py 132 -6.643736 5 C py 68 5.979148 3 C s 97 5.979052 4 C s 160 -4.814865 6 C px 189 4.787095 7 C px Vector 154 Occ=0.000000D+00 E= 1.433852D+00 MO Center= 5.3D-03, -4.1D-01, 5.0D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 17.134039 2 C s 126 -17.123955 5 C s 155 8.644992 6 C s 184 -8.643073 7 C s 161 5.954159 6 C py 190 -5.932981 7 C py 68 -5.615146 3 C s 97 5.605009 4 C s 186 -5.233980 7 C py 157 5.150049 6 C py Vector 155 Occ=0.000000D+00 E= 1.445342D+00 MO Center= 5.1D-04, -4.9D-02, 6.7D-04, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 22.034466 2 C s 126 22.025476 5 C s 43 -15.939608 2 C s 130 -15.954670 5 C s 159 12.902413 6 C s 188 12.919093 7 C s 68 -10.033701 3 C s 97 -10.019526 4 C s 155 -9.093472 6 C s 184 -9.084309 7 C s Vector 156 Occ=0.000000D+00 E= 1.460381D+00 MO Center= -3.1D-02, 7.3D-01, -6.6D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 8.745014 5 C s 43 8.187996 2 C s 44 4.234418 2 C px 131 -4.170895 5 C px 10 3.672985 1 O s 188 -3.651578 7 C s 213 3.558848 8 O s 126 3.134561 5 C s 128 2.949229 5 C py 159 -2.952117 6 C s Vector 157 Occ=0.000000D+00 E= 1.460691D+00 MO Center= 1.1D-02, 5.6D-01, -8.7D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 13.990483 2 C py 128 -13.904215 5 C py 159 -12.355603 6 C s 188 12.142579 7 C s 160 11.111972 6 C px 189 11.121031 7 C px 98 10.218222 4 C px 69 9.956886 3 C px 43 9.781058 2 C s 130 -9.258669 5 C s Vector 158 Occ=0.000000D+00 E= 1.477194D+00 MO Center= 8.2D-04, -4.5D-02, 8.9D-04, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 2.145607 6 C dyz 202 -2.154679 7 C dyz 115 -1.741725 4 C dyz 86 1.715184 3 C dyz 46 -1.427444 2 C pz 133 1.427992 5 C pz 42 1.409948 2 C pz 129 -1.411145 5 C pz 55 1.287946 2 C dxz 162 -1.283514 6 C pz Vector 159 Occ=0.000000D+00 E= 1.516681D+00 MO Center= 6.3D-04, -3.0D-02, 1.8D-04, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 32.558853 6 C s 184 -32.556945 7 C s 39 29.739237 2 C s 68 -29.810087 3 C s 97 29.811827 4 C s 126 -29.739387 5 C s 186 -8.231277 7 C py 157 8.111418 6 C py 40 7.882919 2 C px 69 -7.833190 3 C px Vector 160 Occ=0.000000D+00 E= 1.523236D+00 MO Center= -6.5D-03, 4.7D-01, -4.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 20.212108 3 C s 97 -20.212601 4 C s 43 13.063540 2 C s 130 -13.038039 5 C s 72 12.475831 3 C s 101 -12.483138 4 C s 102 11.683291 4 C px 73 11.544370 3 C px 39 -11.461107 2 C s 126 11.471867 5 C s Vector 161 Occ=0.000000D+00 E= 1.526477D+00 MO Center= 1.4D-03, -1.0D-01, 1.7D-04, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -2.458934 7 C dxz 171 -2.438730 6 C dxz 57 2.263082 2 C dyz 144 -2.252981 5 C dyz 113 1.812432 4 C dxz 84 1.767818 3 C dxz 86 1.411044 3 C dyz 115 -1.369354 4 C dyz 173 -0.820416 6 C dyz 202 0.759131 7 C dyz Vector 162 Occ=0.000000D+00 E= 1.561915D+00 MO Center= -1.5D-03, 1.1D-01, -1.6D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 15.892007 3 C px 102 15.827065 4 C px 45 14.547734 2 C py 132 -14.555360 5 C py 72 14.282474 3 C s 101 -14.259039 4 C s 160 -13.035968 6 C px 189 -12.967034 7 C px 159 11.274567 6 C s 188 -11.193320 7 C s Vector 163 Occ=0.000000D+00 E= 1.566867D+00 MO Center= -3.8D-03, 3.2D-01, -4.1D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.023941 2 C s 130 22.028228 5 C s 159 -14.558074 6 C s 188 -14.628150 7 C s 39 6.168509 2 C s 126 6.164010 5 C s 44 5.665130 2 C px 131 -5.559751 5 C px 161 -4.291174 6 C py 190 -4.307070 7 C py Vector 164 Occ=0.000000D+00 E= 1.643399D+00 MO Center= 1.4D-03, -8.9D-02, 1.1D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.188969 2 C s 130 -4.198140 5 C s 68 -3.459482 3 C s 97 3.457574 4 C s 83 -2.968097 3 C dxy 161 2.898923 6 C py 112 -2.876815 4 C dxy 190 -2.878075 7 C py 170 2.782423 6 C dxy 199 2.765280 7 C dxy Vector 165 Occ=0.000000D+00 E= 1.713465D+00 MO Center= -8.1D-04, -1.1D-01, 1.6D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 264 2.445188 12 H s 274 2.447915 13 H s 244 -2.306047 10 H s 254 -2.307484 11 H s 155 -2.266420 6 C s 184 -2.269674 7 C s 265 2.260336 12 H s 275 2.261779 13 H s 43 -2.132462 2 C s 130 -2.127282 5 C s Vector 166 Occ=0.000000D+00 E= 1.726388D+00 MO Center= -1.1D-03, 2.1D-01, -2.9D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.234454 3 C s 97 -7.228221 4 C s 54 2.343293 2 C dxy 127 -2.337135 5 C px 40 -2.302664 2 C px 141 2.281213 5 C dxy 82 2.216044 3 C dxx 111 -2.219251 4 C dxx 69 2.066490 3 C px 98 2.026887 4 C px Vector 167 Occ=0.000000D+00 E= 1.824329D+00 MO Center= -2.3D-03, 7.8D-02, -5.8D-04, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.412750 1 O dyz 231 1.412881 8 O dyz 144 -0.833418 5 C dyz 57 -0.828332 2 C dyz 242 -0.566233 9 H pz 292 -0.566250 14 H pz 13 0.466396 1 O pz 216 0.466412 8 O pz 113 0.323762 4 C dxz 84 -0.316433 3 C dxz Vector 168 Occ=0.000000D+00 E= 1.837193D+00 MO Center= -3.5D-03, 2.7D-01, -3.5D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.249025 6 C s 188 10.249656 7 C s 72 -6.517266 3 C s 101 -6.516947 4 C s 132 5.530500 5 C py 45 5.493410 2 C py 43 -4.668900 2 C s 130 -4.669221 5 C s 73 2.829284 3 C px 102 -2.810401 4 C px Vector 169 Occ=0.000000D+00 E= 1.927386D+00 MO Center= 5.7D-03, -1.1D-01, 3.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 4.834014 7 C dxy 170 4.712742 6 C dxy 185 -4.491796 7 C px 112 4.465802 4 C dxy 156 -4.461590 6 C px 83 4.398234 3 C dxy 98 3.969333 4 C px 69 3.935004 3 C px 155 3.866705 6 C s 184 -3.866970 7 C s Vector 170 Occ=0.000000D+00 E= 1.928634D+00 MO Center= -3.7D-03, 6.9D-02, -3.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 -1.959009 5 C dyz 57 1.930888 2 C dyz 113 1.441021 4 C dxz 84 1.432811 3 C dxz 28 -1.317691 1 O dyz 231 1.313980 8 O dyz 200 -1.157339 7 C dxz 171 -1.131888 6 C dxz 202 1.072072 7 C dyz 86 1.047386 3 C dyz Vector 171 Occ=0.000000D+00 E= 1.970646D+00 MO Center= 3.1D-04, -3.6D-02, 1.0D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.720604 2 C dxz 142 -1.725436 5 C dxz 26 1.435758 1 O dxz 229 -1.434667 8 O dxz 115 0.658866 4 C dyz 86 0.655578 3 C dyz 13 0.647729 1 O pz 216 0.647420 8 O pz 202 -0.572747 7 C dyz 173 -0.566854 6 C dyz Vector 172 Occ=0.000000D+00 E= 1.992642D+00 MO Center= 1.4D-03, -2.6D-01, 3.0D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 3.472389 2 C dyy 143 3.450435 5 C dyy 72 -3.319717 3 C s 101 -3.320458 4 C s 159 3.053674 6 C s 188 3.056850 7 C s 198 -2.376045 7 C dxx 169 -2.363367 6 C dxx 45 2.259109 2 C py 132 2.270067 5 C py Vector 173 Occ=0.000000D+00 E= 2.006927D+00 MO Center= 1.3D-03, 7.4D-02, -1.1D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.935675 3 C s 97 -4.934451 4 C s 155 -4.403983 6 C s 184 4.407270 7 C s 64 -2.982814 3 C s 93 2.984250 4 C s 112 2.944968 4 C dxy 83 2.832316 3 C dxy 151 2.826963 6 C s 180 -2.826634 7 C s Vector 174 Occ=0.000000D+00 E= 2.029858D+00 MO Center= 4.9D-04, -6.9D-03, 9.7D-04, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.065554 2 C dxz 142 2.066622 5 C dxz 26 1.411482 1 O dxz 229 1.412322 8 O dxz 115 -1.253509 4 C dyz 86 1.235065 3 C dyz 202 -1.058348 7 C dyz 173 1.042962 6 C dyz 171 -0.822066 6 C dxz 200 -0.799876 7 C dxz Vector 175 Occ=0.000000D+00 E= 2.047072D+00 MO Center= 3.8D-03, -2.5D-01, 2.1D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -12.173445 6 C s 184 12.173129 7 C s 68 11.295560 3 C s 97 -11.295787 4 C s 40 -8.236136 2 C px 127 -8.219533 5 C px 39 -6.909670 2 C s 126 6.909334 5 C s 56 -5.246566 2 C dyy 143 5.221032 5 C dyy Vector 176 Occ=0.000000D+00 E= 2.100374D+00 MO Center= -5.7D-04, 1.2D-02, 4.0D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.219677 6 C s 188 4.219878 7 C s 72 -3.584123 3 C s 101 -3.585705 4 C s 53 -3.416274 2 C dxx 140 -3.408413 5 C dxx 14 -3.172787 1 O s 217 -3.171364 8 O s 39 3.001945 2 C s 126 3.002218 5 C s Vector 177 Occ=0.000000D+00 E= 2.224197D+00 MO Center= 2.8D-03, -1.8D-01, 2.3D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 9.493516 6 C dxy 264 9.496955 12 H s 274 -9.496057 13 H s 199 9.185536 7 C dxy 43 9.064868 2 C s 130 -9.065753 5 C s 155 8.207154 6 C s 184 -8.206948 7 C s 201 7.201963 7 C dyy 10 6.954193 1 O s Vector 178 Occ=0.000000D+00 E= 2.257434D+00 MO Center= -3.1D-03, 2.0D-01, -2.1D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 8.047584 10 H s 254 -8.047767 11 H s 83 6.834421 3 C dxy 112 6.640893 4 C dxy 114 6.459264 4 C dyy 85 -6.273481 3 C dyy 68 5.316870 3 C s 97 -5.317562 4 C s 64 -4.855462 3 C s 93 4.855742 4 C s Vector 179 Occ=0.000000D+00 E= 2.318475D+00 MO Center= -2.2D-03, 1.4D-01, -1.7D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.678385 1 O s 213 6.681509 8 O s 234 -5.209596 9 H s 284 -5.210574 14 H s 159 4.998385 6 C s 188 4.997597 7 C s 12 3.674307 1 O py 215 3.680980 8 O py 39 -3.071257 2 C s 126 -3.064483 5 C s Vector 180 Occ=0.000000D+00 E= 2.428498D+00 MO Center= -1.5D-03, 7.0D-02, -8.0D-04, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -9.200457 6 C s 184 9.201753 7 C s 68 9.103148 3 C s 97 -9.103165 4 C s 10 -7.844287 1 O s 39 -7.853225 2 C s 126 7.851824 5 C s 213 7.840244 8 O s 170 -7.715100 6 C dxy 83 7.579828 3 C dxy Vector 181 Occ=0.000000D+00 E= 2.452556D+00 MO Center= 1.2D-03, -6.7D-02, 8.3D-04, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.065301 2 C s 130 8.059557 5 C s 72 -7.941289 3 C s 101 -7.943248 4 C s 10 6.413600 1 O s 213 6.412232 8 O s 53 -4.851378 2 C dxx 140 -4.807204 5 C dxx 45 3.611403 2 C py 132 3.540026 5 C py Vector 182 Occ=0.000000D+00 E= 2.474063D+00 MO Center= 1.5D-03, 8.2D-02, -1.2D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.516836 1 O s 213 -8.553487 8 O s 39 -7.087075 2 C s 126 7.081702 5 C s 83 5.088169 3 C dxy 112 4.864017 4 C dxy 143 4.487222 5 C dyy 56 -4.451397 2 C dyy 70 -4.167601 3 C py 99 4.105030 4 C py Vector 183 Occ=0.000000D+00 E= 2.478974D+00 MO Center= -6.1D-03, 2.5D-01, -2.8D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.203014 2 C s 130 8.184868 5 C s 10 6.133076 1 O s 213 6.087859 8 O s 159 -3.905443 6 C s 188 -3.896893 7 C s 54 -3.309648 2 C dxy 141 3.156675 5 C dxy 140 -3.019440 5 C dxx 44 2.918005 2 C px Vector 184 Occ=0.000000D+00 E= 2.572609D+00 MO Center= -2.7D-03, 2.1D-01, -2.6D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.973142 3 C s 97 -5.972593 4 C s 244 5.240766 10 H s 254 -5.240497 11 H s 72 -5.211445 3 C s 101 5.212259 4 C s 83 4.921821 3 C dxy 112 4.706300 4 C dxy 102 -4.463013 4 C px 73 -4.391972 3 C px Vector 185 Occ=0.000000D+00 E= 2.616352D+00 MO Center= 2.7D-04, -2.0D-02, 3.3D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.603804 2 C pz 125 0.603734 5 C pz 154 0.558909 6 C pz 183 0.558918 7 C pz 67 0.555110 3 C pz 96 0.555025 4 C pz 34 -0.537024 2 C pz 121 -0.537001 5 C pz 150 -0.515446 6 C pz 179 -0.515447 7 C pz Vector 186 Occ=0.000000D+00 E= 2.755300D+00 MO Center= -8.9D-03, 2.3D-01, -2.3D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.204217 6 C s 188 9.202112 7 C s 72 -7.234426 3 C s 101 -7.234031 4 C s 132 5.571314 5 C py 45 5.531091 2 C py 39 2.819772 2 C s 126 2.816837 5 C s 14 -2.117101 1 O s 217 -2.112154 8 O s Vector 187 Occ=0.000000D+00 E= 2.776446D+00 MO Center= 2.8D-03, 1.7D-01, -2.7D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 -2.918241 6 C dxy 68 2.796814 3 C s 97 -2.798531 4 C s 199 -2.796453 7 C dxy 264 -2.752975 12 H s 274 2.751539 13 H s 155 -2.450330 6 C s 184 2.451293 7 C s 14 -2.433197 1 O s 217 2.437755 8 O s Vector 188 Occ=0.000000D+00 E= 2.807413D+00 MO Center= -6.1D-03, 3.7D-01, -4.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.963057 3 C pz 96 0.962301 4 C pz 63 -0.712456 3 C pz 92 -0.711919 4 C pz 154 -0.714612 6 C pz 183 -0.715289 7 C pz 57 -0.641358 2 C dyz 144 -0.641034 5 C dyz 150 0.528332 6 C pz 179 0.528830 7 C pz Vector 189 Occ=0.000000D+00 E= 2.819466D+00 MO Center= 5.7D-03, -3.9D-01, 4.9D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.968175 2 C pz 125 0.967692 5 C pz 154 -0.718805 6 C pz 183 -0.718686 7 C pz 34 -0.685160 2 C pz 121 -0.684815 5 C pz 150 0.531539 6 C pz 179 0.531467 7 C pz 200 0.339522 7 C dxz 46 0.337391 2 C pz Vector 190 Occ=0.000000D+00 E= 2.825636D+00 MO Center= 5.4D-03, -3.2D-01, 3.9D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 0.985059 6 C pz 183 -0.984487 7 C pz 67 0.733808 3 C pz 96 -0.734641 4 C pz 150 -0.711589 6 C pz 179 0.711264 7 C pz 63 -0.533480 3 C pz 92 0.533995 4 C pz 57 -0.525712 2 C dyz 144 0.527262 5 C dyz Vector 191 Occ=0.000000D+00 E= 2.846753D+00 MO Center= -3.8D-03, 2.7D-01, -3.3D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.084738 2 C pz 125 -1.085007 5 C pz 34 -0.768876 2 C pz 121 0.769041 5 C pz 67 0.673418 3 C pz 96 -0.673606 4 C pz 113 0.581275 4 C dxz 84 0.574964 3 C dxz 200 0.510893 7 C dxz 171 0.502728 6 C dxz Vector 192 Occ=0.000000D+00 E= 2.913234D+00 MO Center= 3.9D-03, -2.7D-01, 3.3D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 264 3.520008 12 H s 274 3.521076 13 H s 244 -2.814498 10 H s 254 -2.814677 11 H s 159 1.993338 6 C s 188 1.993893 7 C s 72 -1.907891 3 C s 101 -1.907933 4 C s 156 -1.598808 6 C px 185 1.552797 7 C px Vector 193 Occ=0.000000D+00 E= 2.932066D+00 MO Center= -3.9D-03, 2.5D-01, -3.1D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.811566 2 C px 127 -4.808407 5 C px 39 3.733323 2 C s 126 3.733447 5 C s 10 3.258865 1 O s 68 -3.264058 3 C s 97 -3.260879 4 C s 213 3.259245 8 O s 244 -3.265214 10 H s 254 -3.264265 11 H s Vector 194 Occ=0.000000D+00 E= 3.009852D+00 MO Center= -2.7D-04, 1.7D-02, -1.6D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.320671 3 C s 101 5.320952 4 C s 43 -4.525955 2 C s 130 -4.525929 5 C s 45 -2.086189 2 C py 132 -2.062783 5 C py 74 -1.310537 3 C py 103 -1.283738 4 C py 159 -1.093260 6 C s 188 -1.092985 7 C s Vector 195 Occ=0.000000D+00 E= 3.038429D+00 MO Center= 6.4D-04, -4.5D-02, 6.2D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.788525 2 C dyz 138 0.788539 5 C dyz 194 0.722429 7 C dxz 165 -0.710656 6 C dxz 107 0.657760 4 C dxz 78 -0.645197 3 C dxz 57 -0.484134 2 C dyz 144 -0.483968 5 C dyz 80 -0.391254 3 C dyz 109 -0.375191 4 C dyz Vector 196 Occ=0.000000D+00 E= 3.073859D+00 MO Center= 5.1D-05, -5.3D-03, 9.3D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.704195 2 C dxz 136 -0.703232 5 C dxz 196 0.598064 7 C dyz 167 0.588249 6 C dyz 109 -0.582226 4 C dyz 80 -0.571716 3 C dyz 78 0.436457 3 C dxz 107 -0.416936 4 C dxz 165 -0.408422 6 C dxz 194 0.388902 7 C dxz Vector 197 Occ=0.000000D+00 E= 3.086539D+00 MO Center= 6.7D-04, -3.0D-02, 5.1D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.994894 6 C s 184 -6.995664 7 C s 68 6.228177 3 C s 97 -6.229425 4 C s 186 -4.427419 7 C py 157 4.373388 6 C py 99 4.195544 4 C py 70 -4.149275 3 C py 264 3.367273 12 H s 274 -3.367510 13 H s Vector 198 Occ=0.000000D+00 E= 3.136444D+00 MO Center= -2.0D-04, 1.6D-02, -7.1D-05, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.885158 3 C pz 96 0.885156 4 C pz 154 0.861783 6 C pz 183 -0.861733 7 C pz 38 0.825734 2 C pz 125 -0.825740 5 C pz 55 0.752293 2 C dxz 115 -0.750744 4 C dyz 142 0.753401 5 C dxz 86 0.740853 3 C dyz Vector 199 Occ=0.000000D+00 E= 3.150442D+00 MO Center= 7.8D-04, -7.8D-02, 1.0D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.064275 2 C s 130 10.062380 5 C s 159 -8.034155 6 C s 188 -8.033872 7 C s 10 5.933638 1 O s 213 5.931438 8 O s 14 -2.470061 1 O s 132 -2.465676 5 C py 217 -2.469361 8 O s 45 -2.416512 2 C py Vector 200 Occ=0.000000D+00 E= 3.264854D+00 MO Center= -6.2D-04, 1.3D-02, -1.2D-04, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -8.863042 3 C s 97 8.862309 4 C s 10 8.788493 1 O s 213 -8.785530 8 O s 155 6.912982 6 C s 184 -6.913917 7 C s 43 5.706430 2 C s 130 -5.703741 5 C s 40 4.366035 2 C px 127 4.378227 5 C px Vector 201 Occ=0.000000D+00 E= 3.274788D+00 MO Center= -1.1D-03, 1.1D-01, -1.4D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.613272 2 C s 130 4.616853 5 C s 159 -3.912923 6 C s 188 -3.913861 7 C s 10 3.526353 1 O s 213 3.533578 8 O s 40 2.243204 2 C px 127 -2.242035 5 C px 155 -1.675878 6 C s 184 -1.669898 7 C s Vector 202 Occ=0.000000D+00 E= 3.283855D+00 MO Center= 1.6D-03, -1.1D-01, 1.4D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.383665 1 O s 213 2.384839 8 O s 39 2.126617 2 C s 126 2.126481 5 C s 264 -1.201846 12 H s 274 -1.202030 13 H s 40 1.096941 2 C px 127 -1.073713 5 C px 43 1.044467 2 C s 130 1.043834 5 C s Vector 203 Occ=0.000000D+00 E= 3.292677D+00 MO Center= -7.8D-05, -2.8D-03, 4.2D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.721046 4 C dyz 80 0.709355 3 C dyz 196 0.686362 7 C dyz 167 0.673573 6 C dyz 57 0.647066 2 C dyz 144 0.645884 5 C dyz 171 0.580380 6 C dxz 200 -0.569289 7 C dxz 84 0.541303 3 C dxz 113 -0.527253 4 C dxz Vector 204 Occ=0.000000D+00 E= 3.317062D+00 MO Center= 2.4D-03, -1.5D-01, 1.8D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -1.053099 5 C dyz 51 1.047349 2 C dyz 57 -0.711177 2 C dyz 144 0.714263 5 C dyz 173 -0.712805 6 C dyz 202 0.712166 7 C dyz 167 0.620526 6 C dyz 196 -0.612995 7 C dyz 115 -0.485158 4 C dyz 86 0.481911 3 C dyz Vector 205 Occ=0.000000D+00 E= 3.341821D+00 MO Center= -2.9D-03, 1.8D-01, -2.3D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.038562 5 C dxz 49 1.031010 2 C dxz 142 -0.758983 5 C dxz 55 -0.754003 2 C dxz 80 -0.712580 3 C dyz 109 0.711701 4 C dyz 86 0.695663 3 C dyz 115 -0.689815 4 C dyz 196 0.458075 7 C dyz 167 -0.455641 6 C dyz Vector 206 Occ=0.000000D+00 E= 3.357399D+00 MO Center= -7.0D-04, 5.4D-02, -2.8D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 -0.891083 4 C dxz 78 0.879637 3 C dxz 194 0.822875 7 C dxz 165 -0.808283 6 C dxz 84 -0.665439 3 C dxz 113 0.662701 4 C dxz 55 0.637911 2 C dxz 142 -0.636114 5 C dxz 200 -0.626573 7 C dxz 171 0.622607 6 C dxz Vector 207 Occ=0.000000D+00 E= 3.369638D+00 MO Center= -5.7D-03, 1.5D-01, -1.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.036120 2 C s 130 7.995079 5 C s 10 6.413147 1 O s 213 6.399700 8 O s 159 -6.364160 6 C s 188 -6.349046 7 C s 40 3.253847 2 C px 127 -3.266550 5 C px 244 -2.217219 10 H s 254 -2.220592 11 H s Vector 208 Occ=0.000000D+00 E= 3.373095D+00 MO Center= 8.3D-03, -3.0D-01, 3.2D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -6.056906 5 C s 43 5.995803 2 C s 39 5.653847 2 C s 126 -5.670950 5 C s 72 4.560846 3 C s 101 -4.548378 4 C s 102 3.588228 4 C px 73 3.492955 3 C px 74 3.363355 3 C py 103 -3.273239 4 C py Vector 209 Occ=0.000000D+00 E= 3.378690D+00 MO Center= -2.8D-03, 1.1D-01, -1.4D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.452550 6 C s 184 4.456836 7 C s 10 -3.477998 1 O s 213 -3.473011 8 O s 68 -3.183545 3 C s 97 -3.187517 4 C s 72 3.071860 3 C s 101 3.077957 4 C s 43 -2.430183 2 C s 130 -2.419341 5 C s Vector 210 Occ=0.000000D+00 E= 3.391632D+00 MO Center= 7.0D-03, -4.7D-01, 5.7D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.503292 3 C s 97 4.506384 4 C s 155 -4.002439 6 C s 184 -4.002077 7 C s 159 3.520161 6 C s 188 3.523883 7 C s 41 -2.888916 2 C py 43 -2.866901 2 C s 130 -2.870213 5 C s 128 -2.846671 5 C py Vector 211 Occ=0.000000D+00 E= 3.413154D+00 MO Center= 1.2D-03, -5.5D-02, 7.2D-04, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 5.778816 6 C px 189 5.788223 7 C px 159 -5.167520 6 C s 188 5.165831 7 C s 45 -3.592987 2 C py 132 3.571078 5 C py 155 -3.481479 6 C s 184 3.484996 7 C s 43 3.374478 2 C s 130 -3.378227 5 C s Vector 212 Occ=0.000000D+00 E= 3.441388D+00 MO Center= -1.2D-04, 9.4D-03, -7.3D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.786548 3 C s 101 9.788331 4 C s 43 -6.516804 2 C s 130 -6.517409 5 C s 45 -4.652363 2 C py 132 -4.597528 5 C py 159 -3.969366 6 C s 188 -3.966628 7 C s 53 2.075441 2 C dxx 140 2.072093 5 C dxx Vector 213 Occ=0.000000D+00 E= 3.446161D+00 MO Center= -6.2D-03, 4.4D-01, -5.4D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.499565 6 C s 188 -4.502651 7 C s 160 -4.076433 6 C px 189 -4.063932 7 C px 68 3.727642 3 C s 97 -3.729191 4 C s 132 -3.561849 5 C py 45 3.526301 2 C py 186 -3.023710 7 C py 83 -3.007522 3 C dxy Vector 214 Occ=0.000000D+00 E= 3.489190D+00 MO Center= 7.6D-05, -1.1D-02, 2.5D-04, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 3.664087 2 C px 127 -3.644558 5 C px 43 3.437381 2 C s 130 3.437522 5 C s 14 3.043655 1 O s 217 3.043437 8 O s 44 2.943966 2 C px 131 -2.946321 5 C px 72 -2.246553 3 C s 101 -2.244709 4 C s Vector 215 Occ=0.000000D+00 E= 3.503441D+00 MO Center= 2.7D-03, -1.7D-01, 2.1D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.191663 6 C s 184 -4.190677 7 C s 68 4.102048 3 C s 97 -4.102132 4 C s 43 -2.269688 2 C s 130 2.269880 5 C s 72 -1.843559 3 C s 101 1.844424 4 C s 41 -1.697272 2 C py 128 1.687166 5 C py Vector 216 Occ=0.000000D+00 E= 3.542203D+00 MO Center= -7.4D-04, 2.4D-02, -3.7D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 -0.869083 7 C dyz 173 0.855272 6 C dyz 115 0.738075 4 C dyz 86 -0.721565 3 C dyz 196 0.722723 7 C dyz 167 -0.710805 6 C dyz 84 0.685117 3 C dxz 113 0.660067 4 C dxz 158 0.651444 6 C pz 187 -0.652947 7 C pz Vector 217 Occ=0.000000D+00 E= 3.551239D+00 MO Center= 3.3D-03, -2.0D-01, 2.5D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.023282 5 C dyz 144 -1.018662 5 C dyz 51 1.013010 2 C dyz 57 -1.006740 2 C dyz 167 0.551576 6 C dyz 196 0.541042 7 C dyz 173 -0.530286 6 C dyz 202 -0.519827 7 C dyz 55 0.494589 2 C dxz 84 -0.471287 3 C dxz Vector 218 Occ=0.000000D+00 E= 3.573250D+00 MO Center= -3.3D-03, 2.1D-01, -2.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 -1.275237 5 C dxz 55 1.259200 2 C dxz 136 1.088082 5 C dxz 49 -1.073877 2 C dxz 86 0.735439 3 C dyz 115 0.732801 4 C dyz 80 -0.624185 3 C dyz 109 -0.621023 4 C dyz 42 0.559284 2 C pz 129 0.558201 5 C pz Vector 219 Occ=0.000000D+00 E= 3.584017D+00 MO Center= 2.5D-03, -1.5D-01, 1.9D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 0.967749 7 C dxz 165 0.955999 6 C dxz 200 -0.923193 7 C dxz 171 -0.911253 6 C dxz 107 0.818908 4 C dxz 78 0.804007 3 C dxz 113 -0.788424 4 C dxz 84 -0.772615 3 C dxz 86 -0.494490 3 C dyz 115 0.475102 4 C dyz Vector 220 Occ=0.000000D+00 E= 3.601212D+00 MO Center= 1.8D-03, -1.2D-01, 1.5D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.370834 2 C s 126 4.371521 5 C s 43 -2.562659 2 C s 130 -2.562035 5 C s 68 -2.236216 3 C s 97 -2.237815 4 C s 10 -2.031289 1 O s 213 -2.030925 8 O s 72 1.959213 3 C s 101 1.959209 4 C s Vector 221 Occ=0.000000D+00 E= 3.659405D+00 MO Center= -1.8D-04, 6.6D-03, 3.8D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.816005 2 C s 126 -18.819161 5 C s 155 17.882495 6 C s 184 -17.880863 7 C s 68 -17.729916 3 C s 97 17.731282 4 C s 99 -7.011398 4 C py 70 6.885246 3 C py 186 -6.859948 7 C py 157 6.727963 6 C py Vector 222 Occ=0.000000D+00 E= 3.690925D+00 MO Center= -2.9D-03, 1.9D-01, -2.2D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.870076 2 C s 126 4.854068 5 C s 68 -2.846934 3 C s 97 -2.831654 4 C s 56 2.102804 2 C dyy 143 2.066689 5 C dyy 159 -2.058770 6 C s 188 -2.054935 7 C s 70 1.832716 3 C py 127 -1.825318 5 C px Vector 223 Occ=0.000000D+00 E= 3.691947D+00 MO Center= -2.5D-04, 2.4D-02, -5.6D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.797852 2 C dxz 142 1.794601 5 C dxz 202 -1.540377 7 C dyz 173 1.520374 6 C dyz 115 -1.455147 4 C dyz 86 1.432322 3 C dyz 71 -1.037579 3 C pz 100 1.033430 4 C pz 84 -1.013971 3 C dxz 158 0.998027 6 C pz Vector 224 Occ=0.000000D+00 E= 3.727887D+00 MO Center= -4.6D-03, 2.7D-01, -3.1D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -1.073612 7 C dxz 171 -1.062825 6 C dxz 113 1.027218 4 C dxz 84 1.004539 3 C dxz 57 0.992126 2 C dyz 144 -0.988023 5 C dyz 107 -0.702093 4 C dxz 78 -0.687889 3 C dxz 86 0.687348 3 C dyz 194 0.684583 7 C dxz Vector 225 Occ=0.000000D+00 E= 3.735303D+00 MO Center= -1.7D-03, 2.0D-02, -1.9D-05, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.589625 6 C s 188 3.592418 7 C s 54 -3.198672 2 C dxy 141 3.126387 5 C dxy 72 -2.676992 3 C s 101 -2.669412 4 C s 128 -2.470259 5 C py 41 -2.443025 2 C py 45 2.048753 2 C py 132 2.047508 5 C py Vector 226 Occ=0.000000D+00 E= 3.746041D+00 MO Center= -8.7D-03, 6.7D-01, -8.4D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.675560 2 C s 126 -7.682957 5 C s 68 -7.538471 3 C s 97 7.539844 4 C s 155 7.333559 6 C s 184 -7.328065 7 C s 70 5.493371 3 C py 99 -5.484808 4 C py 40 5.426353 2 C px 127 5.449797 5 C px Vector 227 Occ=0.000000D+00 E= 3.754657D+00 MO Center= 9.0D-03, -5.9D-01, 7.2D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -6.779372 3 C s 97 6.778684 4 C s 39 6.286350 2 C s 126 -6.284027 5 C s 157 4.895325 6 C py 186 -4.869094 7 C py 155 4.838421 6 C s 184 -4.839743 7 C s 198 3.974585 7 C dxx 169 -3.918194 6 C dxx Vector 228 Occ=0.000000D+00 E= 3.797046D+00 MO Center= -1.3D-02, 6.9D-01, -8.1D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 0.847847 9 H pz 289 0.846997 14 H pz 57 0.690387 2 C dyz 144 0.688665 5 C dyz 242 -0.488536 9 H pz 292 -0.488007 14 H pz 51 -0.379042 2 C dyz 138 -0.379608 5 C dyz 231 -0.281672 8 O dyz 28 -0.279039 1 O dyz Vector 229 Occ=0.000000D+00 E= 3.840571D+00 MO Center= -3.4D-03, 4.8D-01, -6.2D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.318016 2 C dyz 144 -1.314812 5 C dyz 200 -0.856169 7 C dxz 171 -0.839960 6 C dxz 239 0.736343 9 H pz 289 -0.737598 14 H pz 51 -0.646373 2 C dyz 138 0.646773 5 C dyz 113 0.616440 4 C dxz 86 0.610161 3 C dyz Vector 230 Occ=0.000000D+00 E= 3.904896D+00 MO Center= 2.1D-03, -1.4D-01, 1.5D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.126992 6 C s 188 -6.127747 7 C s 189 -5.470288 7 C px 160 -5.408191 6 C px 39 -4.826445 2 C s 126 4.826324 5 C s 155 -4.779304 6 C s 184 4.779636 7 C s 54 -4.005331 2 C dxy 141 -3.876485 5 C dxy Vector 231 Occ=0.000000D+00 E= 3.930129D+00 MO Center= -5.5D-04, 3.4D-02, -3.3D-04, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.879084 2 C s 126 -18.878810 5 C s 68 -17.711998 3 C s 97 17.712018 4 C s 155 17.305742 6 C s 184 -17.305972 7 C s 40 7.734820 2 C px 127 7.725965 5 C px 83 6.532047 3 C dxy 112 6.369832 4 C dxy Vector 232 Occ=0.000000D+00 E= 3.954468D+00 MO Center= -3.1D-03, 1.7D-01, -2.2D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.605489 10 H pz 259 0.604618 11 H pz 269 0.555797 12 H pz 279 0.555572 13 H pz 252 -0.500583 10 H pz 262 -0.499691 11 H pz 272 -0.460495 12 H pz 282 -0.460281 13 H pz 109 -0.370096 4 C dyz 80 -0.364432 3 C dyz Vector 233 Occ=0.000000D+00 E= 3.980320D+00 MO Center= 1.9D-03, -1.8D-01, 2.2D-03, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 0.588846 12 H pz 279 0.588570 13 H pz 249 -0.534812 10 H pz 259 -0.533663 11 H pz 272 -0.486591 12 H pz 282 -0.486437 13 H pz 196 0.474841 7 C dyz 167 0.470105 6 C dyz 109 0.447039 4 C dyz 80 0.443688 3 C dyz Vector 234 Occ=0.000000D+00 E= 4.008134D+00 MO Center= -6.1D-03, 4.8D-01, -6.2D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 -0.695022 4 C dyz 86 0.686242 3 C dyz 249 0.628188 10 H pz 259 -0.629314 11 H pz 252 -0.606663 10 H pz 262 0.607539 11 H pz 202 0.590471 7 C dyz 173 -0.584407 6 C dyz 109 0.525800 4 C dyz 80 -0.519214 3 C dyz Vector 235 Occ=0.000000D+00 E= 4.024243D+00 MO Center= -8.9D-03, 3.2D-01, -2.4D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 4.462330 3 C dxy 112 4.422526 4 C dxy 170 -2.646608 6 C dxy 199 -2.621265 7 C dxy 68 2.522591 3 C s 97 -2.518117 4 C s 35 -2.231846 2 C s 122 2.232279 5 C s 244 1.912973 10 H s 254 -1.916231 11 H s Vector 236 Occ=0.000000D+00 E= 4.024687D+00 MO Center= 7.2D-03, -4.8D-01, 4.5D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 0.665341 12 H pz 279 -0.666397 13 H pz 272 -0.615206 12 H pz 282 0.616291 13 H pz 249 -0.528349 10 H pz 259 0.527790 11 H pz 187 -0.521020 7 C pz 158 0.515655 6 C pz 252 0.480171 10 H pz 262 -0.480058 11 H pz Vector 237 Occ=0.000000D+00 E= 4.033504D+00 MO Center= -4.1D-03, 4.6D-01, -5.9D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.255649 2 C s 130 9.254246 5 C s 72 -6.385625 3 C s 101 -6.385934 4 C s 131 -2.405596 5 C px 264 -2.395621 12 H s 274 -2.403280 13 H s 44 2.363133 2 C px 10 2.291396 1 O s 213 2.300395 8 O s Vector 238 Occ=0.000000D+00 E= 4.074965D+00 MO Center= 2.5D-04, -6.0D-02, 8.6D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.234097 2 C s 130 3.232073 5 C s 244 -3.065430 10 H s 254 -3.065037 11 H s 159 -2.905641 6 C s 188 -2.903612 7 C s 83 -2.356166 3 C dxy 112 2.253811 4 C dxy 114 2.123021 4 C dyy 85 2.060241 3 C dyy Vector 239 Occ=0.000000D+00 E= 4.086488D+00 MO Center= 5.6D-04, 3.8D-02, -5.7D-04, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.714862 6 C s 184 -9.710385 7 C s 264 5.103438 12 H s 274 -5.098657 13 H s 151 -4.746175 6 C s 180 4.741948 7 C s 39 4.597560 2 C s 126 -4.596690 5 C s 170 4.152284 6 C dxy 201 4.100999 7 C dyy Vector 240 Occ=0.000000D+00 E= 4.105422D+00 MO Center= -2.8D-03, 1.5D-01, -1.6D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.319462 3 C s 97 -6.316780 4 C s 244 5.023246 10 H s 254 -5.022531 11 H s 114 4.072309 4 C dyy 85 -3.983788 3 C dyy 64 -3.753233 3 C s 93 3.752104 4 C s 73 -3.663873 3 C px 102 -3.670609 4 C px Vector 241 Occ=0.000000D+00 E= 4.122291D+00 MO Center= 1.9D-03, -6.7D-02, 7.1D-04, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.398223 3 C s 97 2.409101 4 C s 159 -2.319710 6 C s 188 -2.320633 7 C s 264 -2.295992 12 H s 274 -2.297477 13 H s 72 2.182709 3 C s 101 2.179940 4 C s 184 -1.884174 7 C s 155 -1.874728 6 C s Vector 242 Occ=0.000000D+00 E= 4.153070D+00 MO Center= -7.2D-03, 4.9D-01, -6.1D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.632856 6 C s 188 3.632162 7 C s 72 -2.590306 3 C s 101 -2.589697 4 C s 155 2.567451 6 C s 184 2.563769 7 C s 132 2.276073 5 C py 45 2.250410 2 C py 128 2.179334 5 C py 41 2.168091 2 C py Vector 243 Occ=0.000000D+00 E= 4.196319D+00 MO Center= 3.6D-03, -3.6D-01, 4.5D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.419578 2 C s 130 -5.411354 5 C s 155 3.976964 6 C s 184 -3.975659 7 C s 72 3.904367 3 C s 101 -3.909492 4 C s 73 3.782763 3 C px 102 3.799259 4 C px 114 -2.270124 4 C dyy 85 2.254016 3 C dyy Vector 244 Occ=0.000000D+00 E= 4.247771D+00 MO Center= -4.4D-03, 2.7D-01, -3.3D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.084493 2 C s 130 8.081662 5 C s 39 -5.308519 2 C s 126 -5.292815 5 C s 159 -4.487880 6 C s 188 -4.487405 7 C s 68 3.887362 3 C s 97 3.865263 4 C s 72 -3.204565 3 C s 101 -3.208108 4 C s Vector 245 Occ=0.000000D+00 E= 4.255155D+00 MO Center= 5.5D-04, 8.7D-02, -1.2D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.211520 3 C s 97 -9.220083 4 C s 39 -7.835026 2 C s 126 7.846332 5 C s 155 -6.885931 6 C s 184 6.882697 7 C s 64 -4.498205 3 C s 93 4.498979 4 C s 151 4.018034 6 C s 180 -4.015765 7 C s Vector 246 Occ=0.000000D+00 E= 4.319004D+00 MO Center= -2.1D-02, 1.4D+00, -1.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.897763 3 C s 97 -6.899486 4 C s 69 5.600357 3 C px 98 5.588434 4 C px 155 -5.463139 6 C s 184 5.462788 7 C s 10 -3.269110 1 O s 213 3.271799 8 O s 40 -2.823522 2 C px 127 -2.763221 5 C px Vector 247 Occ=0.000000D+00 E= 4.327451D+00 MO Center= -6.3D-03, 3.4D-01, -4.1D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.350036 2 C s 130 4.352335 5 C s 159 -2.310309 6 C s 188 -2.309655 7 C s 155 2.039187 6 C s 184 2.030303 7 C s 10 1.998967 1 O s 213 1.993254 8 O s 44 1.891693 2 C px 131 -1.879340 5 C px Vector 248 Occ=0.000000D+00 E= 4.391644D+00 MO Center= 5.2D-03, -2.5D-01, 2.8D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.326606 2 C s 126 5.320770 5 C s 56 -3.110831 2 C dyy 143 -3.091352 5 C dyy 155 -2.864212 6 C s 184 -2.871446 7 C s 68 -2.450888 3 C s 97 -2.437851 4 C s 40 2.186633 2 C px 127 -2.167329 5 C px Vector 249 Occ=0.000000D+00 E= 4.429123D+00 MO Center= 6.3D-03, -4.1D-01, 4.9D-03, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.965747 2 C py 128 -7.911411 5 C py 185 -7.538178 7 C px 156 -7.467836 6 C px 72 -5.666078 3 C s 101 5.664555 4 C s 68 -5.082708 3 C s 97 5.087125 4 C s 102 -4.909583 4 C px 73 -4.848714 3 C px Vector 250 Occ=0.000000D+00 E= 4.471366D+00 MO Center= -2.1D-03, 1.4D-01, -1.6D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 6.102083 6 C dxy 244 6.122261 10 H s 254 -6.122301 11 H s 199 5.884814 7 C dxy 264 5.858607 12 H s 274 -5.858805 13 H s 83 4.635911 3 C dxy 112 4.469570 4 C dxy 72 4.031973 3 C s 101 -4.032144 4 C s Vector 251 Occ=0.000000D+00 E= 4.577689D+00 MO Center= 3.1D-03, -2.0D-01, 2.5D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.896595 2 C dyy 143 -6.874575 5 C dyy 198 -5.988620 7 C dxx 151 5.909583 6 C s 180 -5.909398 7 C s 169 5.872047 6 C dxx 64 -5.790200 3 C s 93 5.790062 4 C s 111 5.533271 4 C dxx 82 -5.385797 3 C dxx Vector 252 Occ=0.000000D+00 E= 4.692306D+00 MO Center= -2.6D-04, 1.8D-02, -2.0D-04, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.127601 6 C s 188 3.127519 7 C s 72 -2.654825 3 C s 101 -2.654681 4 C s 68 -2.407577 3 C s 97 -2.407682 4 C s 155 2.388624 6 C s 184 2.388517 7 C s 45 2.232571 2 C py 132 2.238697 5 C py Vector 253 Occ=0.000000D+00 E= 4.852648D+00 MO Center= -2.0D-04, 8.8D-03, -4.4D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 -3.279445 10 H s 254 3.279557 11 H s 39 3.231810 2 C s 126 -3.231591 5 C s 264 3.188693 12 H s 274 -3.188847 13 H s 114 -2.941497 4 C dyy 85 2.867574 3 C dyy 201 2.844832 7 C dyy 83 -2.773409 3 C dxy Vector 254 Occ=0.000000D+00 E= 4.878531D+00 MO Center= 4.3D-04, -2.6D-02, 2.0D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.534365 2 C s 130 7.534954 5 C s 159 -2.881156 6 C s 188 -2.881147 7 C s 72 -2.527251 3 C s 101 -2.526749 4 C s 44 2.112092 2 C px 131 -2.108024 5 C px 103 1.434498 4 C py 74 1.415481 3 C py Vector 255 Occ=0.000000D+00 E= 5.009150D+00 MO Center= -2.0D-03, -6.9D-02, 1.1D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.103625 1 O pz 212 1.102368 8 O pz 5 -0.891577 1 O pz 208 -0.890573 8 O pz 13 -0.768804 1 O pz 216 -0.767959 8 O pz 46 -0.435217 2 C pz 133 -0.434797 5 C pz 17 0.362881 1 O pz 220 0.362419 8 O pz Vector 256 Occ=0.000000D+00 E= 5.046253D+00 MO Center= 4.1D-03, -7.0D-02, 4.3D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.120458 1 O pz 212 -1.121625 8 O pz 5 -0.892283 1 O pz 208 0.893229 8 O pz 46 -0.875405 2 C pz 133 0.875785 5 C pz 13 -0.798031 1 O pz 216 0.798879 8 O pz 162 -0.559577 6 C pz 191 0.559476 7 C pz Vector 257 Occ=0.000000D+00 E= 5.115700D+00 MO Center= -5.6D-04, -5.1D-03, 9.9D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.897878 6 C s 188 2.897531 7 C s 72 -2.328433 3 C s 101 -2.329197 4 C s 54 2.078602 2 C dxy 141 -2.073374 5 C dxy 37 1.920712 2 C py 124 1.922287 5 C py 66 1.747678 3 C py 95 1.742547 4 C py Vector 258 Occ=0.000000D+00 E= 5.139930D+00 MO Center= -2.7D-03, 2.2D-01, -2.9D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.287523 3 C px 102 2.258065 4 C px 64 -1.876467 3 C s 93 1.877262 4 C s 170 1.855978 6 C dxy 83 1.843003 3 C dxy 199 1.813632 7 C dxy 112 1.804433 4 C dxy 114 1.770613 4 C dyy 244 1.758483 10 H s Vector 259 Occ=0.000000D+00 E= 5.168783D+00 MO Center= 3.2D-03, -2.1D-01, 2.5D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 2.890283 3 C dxy 112 2.841631 4 C dxy 170 -2.854838 6 C dxy 199 -2.790986 7 C dxy 68 -1.875270 3 C s 97 1.875523 4 C s 155 1.789933 6 C s 184 -1.789945 7 C s 40 1.715279 2 C px 127 1.717218 5 C px Vector 260 Occ=0.000000D+00 E= 5.299989D+00 MO Center= 1.0D-03, -6.3D-02, 8.4D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.861099 2 C dxy 141 2.841649 5 C dxy 159 -2.694615 6 C s 188 2.694724 7 C s 37 2.649107 2 C py 124 -2.648265 5 C py 189 2.491289 7 C px 160 2.458356 6 C px 181 -2.393965 7 C px 152 -2.356485 6 C px Vector 261 Occ=0.000000D+00 E= 5.711596D+00 MO Center= -4.2D-03, 5.1D-02, -2.8D-04, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.843286 6 C s 188 3.843729 7 C s 72 -2.352574 3 C s 101 -2.354176 4 C s 45 2.150506 2 C py 132 2.153010 5 C py 43 -1.534084 2 C s 130 -1.535790 5 C s 53 1.518449 2 C dxx 140 1.504004 5 C dxx Vector 262 Occ=0.000000D+00 E= 5.760809D+00 MO Center= 2.5D-03, 5.8D-02, -1.1D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.841264 6 C s 184 -4.839622 7 C s 40 2.539434 2 C px 127 2.496645 5 C px 186 -2.488455 7 C py 157 2.467109 6 C py 68 -2.434035 3 C s 97 2.435278 4 C s 170 -2.400799 6 C dxy 39 2.332785 2 C s Vector 263 Occ=0.000000D+00 E= 6.163261D+00 MO Center= -2.0D-03, 2.8D-02, -2.1D-04, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.309920 3 C s 101 4.309535 4 C s 159 -2.689960 6 C s 188 -2.689655 7 C s 45 -2.434003 2 C py 132 -2.432598 5 C py 43 -1.747278 2 C s 130 -1.747989 5 C s 140 1.416729 5 C dxx 53 1.408293 2 C dxx Vector 264 Occ=0.000000D+00 E= 6.229342D+00 MO Center= 1.1D-03, 3.2D-02, -6.3D-04, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 -3.208073 3 C dxy 112 -3.109964 4 C dxy 68 2.965880 3 C s 97 -2.966258 4 C s 170 2.842486 6 C dxy 199 2.788667 7 C dxy 143 -2.618043 5 C dyy 56 2.600755 2 C dyy 140 1.681048 5 C dxx 53 -1.662071 2 C dxx Vector 265 Occ=0.000000D+00 E= 6.877898D+00 MO Center= -6.6D-03, -7.2D-02, 1.7D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.390508 1 O dyz 225 1.382515 8 O dyz 28 -0.836992 1 O dyz 231 -0.832291 8 O dyz 144 0.291983 5 C dyz 57 0.289923 2 C dyz 223 -0.187123 8 O dxz 13 -0.182526 1 O pz 216 -0.182022 8 O pz 242 0.180470 9 H pz Vector 266 Occ=0.000000D+00 E= 6.897214D+00 MO Center= 8.8D-03, -7.3D-02, -7.0D-05, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.394398 1 O dyz 225 -1.395645 8 O dyz 28 -0.858467 1 O dyz 231 0.859354 8 O dyz 144 -0.431023 5 C dyz 57 0.426821 2 C dyz 113 0.268804 4 C dxz 84 0.263283 3 C dxz 173 -0.213825 6 C dyz 202 0.211037 7 C dyz Vector 267 Occ=0.000000D+00 E= 6.940176D+00 MO Center= -2.9D-03, -7.8D-02, 1.4D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.373842 1 O dxz 223 -1.365998 8 O dxz 26 -0.901015 1 O dxz 229 0.895611 8 O dxz 55 -0.464057 2 C dxz 142 0.466185 5 C dxz 13 -0.202576 1 O pz 216 -0.202211 8 O pz 225 -0.188834 8 O dyz 226 0.163038 8 O dzz Vector 268 Occ=0.000000D+00 E= 6.956825D+00 MO Center= 5.2D-03, -7.7D-02, 4.1D-04, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.379196 1 O dxz 223 1.377473 8 O dxz 26 -0.927084 1 O dxz 229 -0.925648 8 O dxz 142 -0.588665 5 C dxz 55 -0.584133 2 C dxz 115 0.274114 4 C dyz 86 -0.269232 3 C dyz 171 0.238702 6 C dxz 13 -0.232588 1 O pz Vector 269 Occ=0.000000D+00 E= 7.232370D+00 MO Center= -1.2D-03, -7.7D-02, 1.1D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.903281 6 C s 188 2.904910 7 C s 72 -2.623425 3 C s 101 -2.623217 4 C s 10 2.575975 1 O s 213 2.573144 8 O s 132 1.888986 5 C py 45 1.877060 2 C py 54 1.543039 2 C dxy 141 -1.549470 5 C dxy Vector 270 Occ=0.000000D+00 E= 7.288818D+00 MO Center= 3.6D-03, -8.5D-02, 7.0D-04, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.492887 6 C s 184 -3.491935 7 C s 10 3.237650 1 O s 213 -3.239435 8 O s 43 1.973456 2 C s 130 -1.973059 5 C s 159 -1.932029 6 C s 188 1.929772 7 C s 54 1.829196 2 C dxy 141 1.798700 5 C dxy Vector 271 Occ=0.000000D+00 E= 7.386718D+00 MO Center= -4.0D-03, -5.5D-02, 1.2D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.992440 1 O s 213 4.984234 8 O s 43 2.690408 2 C s 130 2.692547 5 C s 72 -2.541387 3 C s 101 -2.542372 4 C s 40 2.275548 2 C px 127 -2.266360 5 C px 140 -1.703764 5 C dxx 53 -1.680602 2 C dxx Vector 272 Occ=0.000000D+00 E= 7.404881D+00 MO Center= 5.6D-03, -5.2D-02, 3.8D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.927694 1 O s 213 -4.936613 8 O s 68 -4.383080 3 C s 97 4.385367 4 C s 155 3.660066 6 C s 184 -3.657948 7 C s 35 -2.430288 2 C s 122 2.433323 5 C s 39 2.396146 2 C s 40 2.401888 2 C px Vector 273 Occ=0.000000D+00 E= 7.500009D+00 MO Center= -5.1D-03, -7.6D-02, 1.6D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.265986 6 C s 188 4.265803 7 C s 72 -2.586527 3 C s 101 -2.592152 4 C s 132 2.383135 5 C py 45 2.346934 2 C py 43 -1.956864 2 C s 130 -1.962430 5 C s 11 -1.564079 1 O px 214 1.533605 8 O px Vector 274 Occ=0.000000D+00 E= 7.523506D+00 MO Center= 7.5D-03, -8.4D-02, 2.4D-04, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.863986 3 C s 97 -2.866917 4 C s 72 2.427446 3 C s 101 -2.421010 4 C s 43 2.401545 2 C s 130 -2.397554 5 C s 102 2.349375 4 C px 73 2.320389 3 C px 127 -1.878220 5 C px 40 -1.839966 2 C px Vector 275 Occ=0.000000D+00 E= 8.577326D+00 MO Center= -2.4D-04, 5.3D-03, 2.0D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.159158 3 C s 93 3.158578 4 C s 39 3.090905 2 C s 126 3.090246 5 C s 151 3.088474 6 C s 180 3.088699 7 C s 35 2.468034 2 C s 122 2.467450 5 C s 43 2.010066 2 C s 72 -2.007779 3 C s Vector 276 Occ=0.000000D+00 E= 8.702988D+00 MO Center= 4.3D-04, -3.4D-02, 5.1D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -3.563178 6 C s 180 -3.556361 7 C s 64 3.464651 3 C s 93 3.456639 4 C s 155 -2.682283 6 C s 184 -2.683002 7 C s 68 2.641411 3 C s 97 2.640476 4 C s 166 1.620011 6 C dyy 168 1.622859 6 C dzz Vector 277 Occ=0.000000D+00 E= 8.708198D+00 MO Center= -3.6D-04, 3.7D-02, -4.1D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.655958 2 C s 126 -4.656350 5 C s 35 3.558222 2 C s 122 -3.558508 5 C s 64 2.569930 3 C s 93 -2.580956 4 C s 151 -2.272490 6 C s 180 2.282618 7 C s 53 -1.911239 2 C dxx 140 1.914492 5 C dxx Vector 278 Occ=0.000000D+00 E= 8.935725D+00 MO Center= -7.6D-05, -3.7D-03, 1.3D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.139999 2 C s 126 6.138922 5 C s 43 -5.959649 2 C s 130 -5.958823 5 C s 159 4.699054 6 C s 188 4.694978 7 C s 35 3.196825 2 C s 122 3.196703 5 C s 68 -3.043827 3 C s 97 -3.037835 4 C s Vector 279 Occ=0.000000D+00 E= 8.949515D+00 MO Center= 4.6D-04, -2.4D-02, 3.6D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.260857 3 C s 97 -5.263937 4 C s 155 5.191862 6 C s 184 -5.194484 7 C s 159 -4.285156 6 C s 188 4.289568 7 C s 160 4.249464 6 C px 189 4.262725 7 C px 45 -4.042538 2 C py 132 4.048850 5 C py Vector 280 Occ=0.000000D+00 E= 9.059640D+00 MO Center= 8.2D-04, -4.5D-02, 6.0D-04, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -7.250448 3 C s 97 7.250992 4 C s 39 7.148017 2 C s 126 -7.148798 5 C s 155 7.170565 6 C s 184 -7.170300 7 C s 151 2.198217 6 C s 180 -2.198158 7 C s 64 -2.066864 3 C s 93 2.067271 4 C s Vector 281 Occ=0.000000D+00 E= 1.776521D+01 MO Center= -2.1D-03, -8.5D-02, 1.4D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.417408 1 O s 209 5.410886 8 O s 43 4.827513 2 C s 130 4.823704 5 C s 10 4.651959 1 O s 213 4.645743 8 O s 159 -2.552689 6 C s 188 -2.550829 7 C s 18 -2.351482 1 O dxx 23 -2.353226 1 O dzz Vector 282 Occ=0.000000D+00 E= 1.779803D+01 MO Center= 4.6D-03, -8.3D-02, 5.5D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.372036 1 O s 209 -5.378634 8 O s 10 5.031011 1 O s 213 -5.036599 8 O s 43 3.027892 2 C s 130 -3.033664 5 C s 39 2.522564 2 C s 126 -2.524306 5 C s 68 -2.464882 3 C s 97 2.465369 4 C s Vector 283 Occ=0.000000D+00 E= 3.468914D+01 MO Center= -1.8D-04, 1.1D-02, -6.9D-05, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.332162 2 C s 130 3.332203 5 C s 39 3.027139 2 C s 126 3.027191 5 C s 64 2.914420 3 C s 93 2.914379 4 C s 151 2.871012 6 C s 180 2.871004 7 C s 68 2.664347 3 C s 97 2.664137 4 C s Vector 284 Occ=0.000000D+00 E= 3.579027D+01 MO Center= -7.0D-04, 2.0D-02, -1.2D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.519860 3 C s 93 3.518366 4 C s 151 -3.477486 6 C s 180 -3.478523 7 C s 68 2.954186 3 C s 97 2.950679 4 C s 155 -2.708054 6 C s 184 -2.711631 7 C s 60 -2.316730 3 C s 89 -2.315270 4 C s Vector 285 Occ=0.000000D+00 E= 3.581214D+01 MO Center= -1.4D-03, 1.2D-01, -1.4D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.246996 6 C s 184 -6.245380 7 C s 68 5.894764 3 C s 97 -5.896424 4 C s 159 -5.124364 6 C s 188 5.124232 7 C s 160 5.058271 6 C px 189 5.079022 7 C px 45 -4.840820 2 C py 132 4.843895 5 C py Vector 286 Occ=0.000000D+00 E= 3.599850D+01 MO Center= 8.3D-04, -6.3D-02, 8.6D-04, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.642137 2 C s 126 7.641274 5 C s 43 -6.432367 2 C s 130 -6.432268 5 C s 159 5.686685 6 C s 188 5.686773 7 C s 155 -3.198108 6 C s 184 -3.198414 7 C s 35 3.088655 2 C s 122 3.088102 5 C s Vector 287 Occ=0.000000D+00 E= 3.606461D+01 MO Center= 1.8D-03, -1.1D-01, 1.4D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.771036 2 C s 126 -5.772103 5 C s 35 3.758135 2 C s 122 -3.758583 5 C s 31 -2.808750 2 C s 118 2.809159 5 C s 151 -2.404982 6 C s 180 2.405170 7 C s 56 -2.117071 2 C dyy 143 2.117639 5 C dyy Vector 288 Occ=0.000000D+00 E= 3.658146D+01 MO Center= 6.6D-04, -4.2D-02, 5.8D-04, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.063756 6 C s 184 -4.063749 7 C s 39 3.997010 2 C s 126 -3.997093 5 C s 68 -3.891668 3 C s 97 3.891769 4 C s 151 3.368850 6 C s 180 -3.368884 7 C s 64 -3.310517 3 C s 93 3.310598 4 C s Vector 289 Occ=0.000000D+00 E= 6.749101D+01 MO Center= 2.5D-04, -8.6D-02, 1.1D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.387638 2 C s 130 5.386156 5 C s 10 4.698318 1 O s 213 4.696266 8 O s 6 3.736783 1 O s 209 3.735402 8 O s 2 -3.091113 1 O s 205 -3.089946 8 O s 159 -3.013116 6 C s 188 -3.012410 7 C s Vector 290 Occ=0.000000D+00 E= 6.767678D+01 MO Center= 2.3D-03, -8.2D-02, 8.1D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.165552 1 O s 213 -5.167247 8 O s 6 3.711253 1 O s 209 -3.712677 8 O s 43 3.617991 2 C s 130 -3.619922 5 C s 2 -3.100164 1 O s 205 3.101330 8 O s 68 -2.974165 3 C s 97 2.974323 4 C s Final MO vectors ---------------- global array: alpha evecs[1:292,1:292], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.55256 0.01299 -0.00002 -0.00002 0.00001 -0.00000 2 0.46312 0.01091 -0.00012 -0.00005 -0.00004 0.00002 3 0.00093 0.00002 0.00008 0.00001 0.00009 0.00002 4 0.00114 0.00003 0.00001 -0.00000 0.00006 0.00001 5 -0.00012 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 6 0.02140 0.00069 0.00026 -0.00002 -0.00037 -0.00199 7 -0.00102 -0.00003 -0.00001 0.00025 -0.00042 -0.00019 8 -0.00057 -0.00002 -0.00008 -0.00002 -0.00026 -0.00008 9 0.00013 0.00000 0.00000 -0.00003 0.00005 0.00002 10 0.03847 -0.00101 0.00257 0.00552 -0.00067 0.01171 11 0.00208 -0.00016 0.00010 0.00165 -0.00045 0.00360 12 0.00029 -0.00040 0.00011 0.00088 -0.00263 0.00035 13 -0.00024 0.00002 -0.00001 -0.00020 0.00009 -0.00042 14 -0.01904 -0.00128 -0.00965 -0.01085 -0.00409 0.00202 15 -0.00064 -0.00089 -0.00213 -0.00299 -0.00125 0.00075 16 -0.00204 0.00017 -0.00095 -0.00231 0.00077 0.00066 17 0.00010 0.00010 0.00026 0.00038 0.00013 -0.00010 18 -0.00693 -0.00014 -0.00003 -0.00001 -0.00006 -0.00005 19 -0.00018 0.00000 0.00002 0.00003 0.00018 0.00005 20 -0.00005 -0.00000 -0.00002 0.00000 0.00000 0.00003 21 -0.00696 -0.00014 -0.00011 -0.00006 -0.00002 -0.00002 22 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 23 -0.00714 -0.00015 -0.00011 0.00000 -0.00003 0.00010 24 -0.01384 -0.00019 -0.00114 -0.00057 -0.00049 -0.00056 25 0.00038 -0.00004 -0.00014 -0.00021 -0.00135 -0.00055 26 0.00012 0.00001 0.00027 0.00009 0.00006 -0.00017 27 -0.01352 -0.00016 -0.00003 0.00017 -0.00044 -0.00062 28 -0.00004 0.00000 0.00002 0.00001 0.00016 0.00004 29 -0.01332 -0.00015 0.00001 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0.00000 0.00000 261 -0.01584 0.07196 0.00000 0.00000 262 -0.00160 -0.00867 0.00000 0.00000 263 0.01503 0.00494 0.00000 0.00000 264 -0.03729 -0.01012 0.00000 0.00000 265 -0.19706 0.30645 0.00000 0.00000 266 -0.34960 0.49746 0.00000 0.00000 267 0.00274 -0.01210 0.00000 0.00000 268 0.00902 -0.00134 0.00000 0.00000 269 -0.00044 0.00142 0.00000 0.00000 270 0.02981 0.02701 0.00000 0.00000 271 0.00396 -0.02850 0.00000 0.00000 272 -0.00351 -0.00270 0.00000 0.00000 273 0.01503 -0.00495 0.00000 0.00000 274 -0.03730 0.01013 0.00000 0.00000 275 -0.19721 -0.30638 0.00000 0.00000 276 -0.34981 -0.49734 0.00000 0.00000 277 -0.00302 -0.01213 0.00000 0.00000 278 0.00894 0.00100 0.00000 0.00000 279 0.00023 0.00139 0.00000 0.00000 280 -0.02991 0.02614 0.00000 0.00000 281 0.00314 0.02922 0.00000 0.00000 282 0.00340 -0.00345 0.00000 0.00000 283 0.04469 -0.05649 0.00000 0.00000 284 -0.07164 0.17411 0.00000 0.00000 285 0.62296 -0.59365 0.00000 0.00000 286 -0.12932 0.31414 0.00000 0.00000 287 0.02872 -0.02446 0.00000 0.00000 288 0.04961 -0.04632 0.00000 0.00000 289 -0.00403 0.00348 0.00000 0.00000 290 -0.05091 0.01124 0.00000 0.00000 291 -0.11883 0.08867 0.00000 0.00000 292 0.00757 -0.00255 0.00000 0.00000 center of mass -------------- x = 0.00041710 y = -0.02733107 z = 0.00035258 moments of inertia (a.u.) ------------------ 335.073954937594 -11.692341341566 139.105253974143 -11.692341341566 1217.427886402196 5.807606924931 139.105253974143 5.807606924931 1520.160699687141 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000 1 1 0 0 -0.023136 -0.011568 -0.011568 -0.000000 1 0 1 0 1.577623 0.788812 0.788812 0.000000 1 0 0 1 -0.020213 -0.010106 -0.010106 -0.000000 2 2 0 0 -33.034717 -339.434479 -339.434479 645.834241 2 1 1 0 -0.076579 -3.008567 -3.008567 5.940556 2 1 0 1 -0.563054 37.110592 37.110592 -74.784238 2 0 2 0 -28.074634 -111.139587 -111.139587 194.204539 2 0 1 1 -0.127422 1.636923 1.636923 -3.401268 2 0 0 2 -37.774138 -23.235843 -23.235843 8.697548 Task times cpu: 372.7s wall: 373.6s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-C6H6O2-89541.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 29 is plotted max element 0.25113053517592870 Task times cpu: 2.1s wall: 2.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-C6H6O2-89541.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 30 is plotted max element 0.20220279020226403 Task times cpu: 2.1s wall: 2.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 363 363 3.05e+04 1898 1.67e+04 0 0 5959 number of processes/call 1.44e+00 3.28e+00 1.26e+00 0.00e+00 0.00e+00 bytes total: 3.14e+08 4.72e+07 1.52e+08 0.00e+00 0.00e+00 4.77e+04 bytes remote: 2.14e+08 4.00e+07 8.89e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 2252328 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 51 current total bytes 0 0 maximum total bytes 1438064 37139704 maximum total K-bytes 1439 37140 maximum total M-bytes 2 38 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 376.8s wall: 377.9s # MYMACHINENAME: Eric Bylaska - arrow16.emsl.pnl.gov :MYMACHINENAME